SOF-7437: default workflow for spin magn bandstructure calc

Exabyte-io · Aug 18, 2024 · 0e6ce1b · 0e6ce1b
1 parent 4866834
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diff --git a/assets/subworkflows/espresso/spin_magn_bands.yml b/assets/subworkflows/espresso/spin_magn_bands.yml
@@ -0,0 +1,26 @@
+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
+      name: bands
+    type: executionBuilder
diff --git a/assets/workflows/espresso/spin_magn_bands.yml b/assets/workflows/espresso/spin_magn_bands.yml
@@ -0,0 +1,7 @@
+name: Spin magnetic bandstructure - QE
+units:
+- name: spin_magn_bands
+  type: subworkflow
+  config:
+    attributes:
+      name: Spin magnetic bandstructure