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CLI: Fix bug in aiida-quantumespresso workflow launch pw-base #1039

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merged 2 commits into from
Sep 11, 2024
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CLI: Fix bug in aiida-quantumespresso workflow launch pw-base #1039

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c595d7b
CLI: Fix bug in `aiida-quantumespresso workflow launc pw-base`
sphuber Jul 10, 2024
f28141b
Merge branch 'main' into fix/cli-workflows-pw-base
sphuber Sep 11, 2024
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3 changes: 3 additions & 0 deletions src/aiida_quantumespresso/cli/workflows/pw/base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,9 @@ def launch_workflow(
cutoff_wfc, cutoff_rho = pseudo_family.get_recommended_cutoffs(structure=structure, unit='Ry')

parameters = {
'CONTROL': {
'calculation': 'scf',
},
'SYSTEM': {
'ecutwfc': ecutwfc or cutoff_wfc,
'ecutrho': ecutrho or cutoff_rho,
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