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Merge pull request #84 from Exabyte-io/feat/SOF-7437
SOF-7437: default workflow for spin magn and soc bandstructure calc
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,7 @@ | ||
| name: Bandstructure with spin magnetism - QE | ||
| units: | ||
| - name: band_structure_magn | ||
| type: subworkflow | ||
| config: | ||
| attributes: | ||
| name: Bandstructure with spin magnetism |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,7 @@ | ||
| name: Bandstructure with SOC - QE | ||
| units: | ||
| - name: band_structure_soc | ||
| type: subworkflow | ||
| config: | ||
| attributes: | ||
| name: Bandstructure with SOC |