Feature/SOF-7598 Builder parameters schemas

dist/js/example/material/builders/base/selector_parameters.json

@@ -0,0 +1,3 @@
+{
+    "default_index": 0
+}

dist/js/example/material/builders/defects/point_defect_builder_parameters.json

@@ -0,0 +1,3 @@
+{
+    "center_defect": false
+}

dist/js/example/material/builders/defects/slab_defect_builder_parameters.json

@@ -0,0 +1,4 @@
+{
+    "auto_add_vacuum": true,
+    "vacuum_thickness": 15
+}

dist/js/example/material/builders/defects/slab_grain_boundary_builder_parameters.json

@@ -0,0 +1,9 @@
+{
+    "default_index": 0,
+    "strain_matching_parameters": {
+        "max_strain": 0.05,
+        "max_angle_strain": 0.1,
+        "max_area": 200,
+        "max_area_ratio_tol": 0.02
+    }
+}

dist/js/example/material/builders/defects/surface_grain_boundary_builder_parameters.json

@@ -0,0 +1,10 @@
+{
+    "edge_inclusion_tolerance": 1,
+    "distance_tolerance": 1,
+    "twist_angle": 30,
+    "max_area": 200,
+    "max_area_ratio_tol": 0.1,
+    "max_angle_tol": 1,
+    "max_length_tol": 0.2,
+    "default_index": 0
+}

dist/js/example/material/builders/defects/voronoi_interstitial_point_defect_builder_parameters.json

@@ -0,0 +1,7 @@
+{
+    "clustering_tol": 0.5,
+    "min_dist": 0.9,
+    "ltol": 0.2,
+    "stol": 0.3,
+    "angle_tol": 5
+}

dist/js/example/material/builders/multi_material/interfaces/simple/builder_parameters.json

@@ -0,0 +1,4 @@
+{
+    "scale_film": true,
+    "create_slabs": true
+}

dist/js/example/material/builders/multi_material/interfaces/strain_matching/builder_parameters.json

@@ -0,0 +1,3 @@
+{
+    "strain_matching_parameters": null
+}

dist/js/example/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_interface_builder_parameters.json

@@ -0,0 +1,8 @@
+{
+    "strain_matching_parameters": {
+        "max_area": 50,
+        "max_area_ratio_tol": 0.09,
+        "max_length_tol": 0.03,
+        "max_angle_tol": 0.01
+    }
+}

dist/js/example/material/builders/multi_material/interfaces/strain_matching/zsl_strain_matching_parameters.json

@@ -0,0 +1,6 @@
+{
+    "max_area": 50,
+    "max_area_ratio_tol": 0.09,
+    "max_length_tol": 0.03,
+    "max_angle_tol": 0.01
+}

dist/js/example/material/builders/multi_material/interfaces/twisted/commensurate_lattice_twisted_interface_builder_parameters.json

@@ -0,0 +1,6 @@
+{
+    "max_supercell_matrix_int": null,
+    "limit_max_int": 42,
+    "angle_tolerance": 0.1,
+    "return_first_match": false
+}

dist/js/example/material/builders/passivation/coordination_based/builder_parameters.json

@@ -0,0 +1,7 @@
+{
+    "shadowing_radius": 2.5,
+    "depth": 5,
+    "coordination_threshold": 3,
+    "bonds_to_passivate": 1,
+    "symmetry_tolerance": 0.1
+}

dist/js/example/material/builders/passivation/surface/builder_parameters.json

@@ -0,0 +1,4 @@
+{
+    "shadowing_radius": 2.5,
+    "depth": 5
+}

dist/js/example/material/builders/single_material/two_dimensional/slab/pymatgen_slab_generator_parameters.json

@@ -0,0 +1,6 @@
+{
+    "min_vacuum_size": 15,
+    "in_unit_planes": true,
+    "reorient_lattice": true,
+    "symmetrize": true
+}

dist/js/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json

@@ -0,0 +1,6 @@
+{
+    "termination": {
+        "chemical_elements": "C",
+        "space_group_symmetry_label": "P6/mmm"
+    }
+}

dist/js/schema/core/reusable/material/supercell_matrix_2d.json

@@ -1,5 +1,5 @@
 {
-    "$id": "core/reusable/material/supercell_matrix_2d",
+    "$id": "core/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",

dist/js/schema/core/reusable/material/supercell_matrix_3d.json

@@ -1,5 +1,5 @@
 {
-    "$id": "core/reusable/material/supercell_matrix_3d",
+    "$id": "core/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",

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
+        }
+    }
+}

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
+        }
+    }
+}

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
+        }
+    }
+}

dist/js/schema/material/builders/defects/slab_grain_boundary_builder_parameters.json

@@ -0,0 +1,44 @@
+{
+    "$id": "material/builders/defects/slab-grain-boundary-builder-parameters",
+    "$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
+        }
+    }
+}

dist/js/schema/material/builders/defects/surface_grain_boundary_builder_parameters.json

@@ -0,0 +1,45 @@
+{
+    "$id": "material/builders/defects/surface-grain-boundary-builder-parameters",
+    "$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
+        }
+    }
+}

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
+        }
+    }
+}

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
+        }
+    }
+}

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
+        }
+    }
+}

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
+                }
+            }
+        }
+    }
+}