Merge pull request #84 from Exabyte-io/feat/SOF-7437

SOF-7437: default workflow for spin magn and soc bandstructure calc

Author: pranabdas

assets/subworkflows/espresso/band_structure_magn.yml

@@ -0,0 +1,31 @@
+name: Spin magnetic bandstructure
+application:
+  name: espresso
+  version: "7.3"
+method:
+  name: PseudopotentialMethod
+model:
+  name: DFTModel
+units:
+  - config:
+      execName: pw.x
+      flavorName: pw_scf_magn
+      name: pw_scf_magn
+    functions:
+      head: true
+    type: executionBuilder
+  - config:
+      execName: pw.x
+      flavorName: pw_bands_magn
+      name: pw_bands_magn
+    type: executionBuilder
+  - config:
+      execName: bands.x
+      flavorName: bands_spin_up
+      name: bands_spin_up
+    type: executionBuilder
+  - config:
+      execName: bands.x
+      flavorName: bands_spin_dn
+      name: bands_spin_dn
+    type: executionBuilder

assets/subworkflows/espresso/band_structure_soc.yml

@@ -0,0 +1,26 @@
+name: Spin orbit coupling bandstructure
+application:
+  name: espresso
+  version: "7.3"
+method:
+  name: PseudopotentialMethod
+model:
+  name: DFTModel
+units:
+  - config:
+      execName: pw.x
+      flavorName: pw_scf_soc
+      name: pw_scf_soc
+    functions:
+      head: true
+    type: executionBuilder
+  - config:
+      execName: pw.x
+      flavorName: pw_bands_soc
+      name: pw_bands_soc
+    type: executionBuilder
+  - config:
+      execName: bands.x
+      flavorName: bands
+      name: bands
+    type: executionBuilder

assets/workflows/espresso/band_structure_magn.yml

@@ -0,0 +1,7 @@
+name: Bandstructure with spin magnetism - QE
+units:
+- name: band_structure_magn
+  type: subworkflow
+  config:
+    attributes:
+      name: Bandstructure with spin magnetism

assets/workflows/espresso/band_structure_soc.yml

@@ -0,0 +1,7 @@
+name: Bandstructure with SOC - QE
+units:
+- name: band_structure_soc
+  type: subworkflow
+  config:
+    attributes:
+      name: Bandstructure with SOC