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CLI: Fix bug in aiida-quantumespresso workflow launc pw-base
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The command would not specify the `CONTROL` key for the input parameters
resulting in an exception in the upload step. This was not discovered by
tests because the workflow is not actually run and the exception is only
hit when the calcjob is actually executed.
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sphuber committed Jul 10, 2024
1 parent 91c3e1d commit c595d7b
Showing 1 changed file with 3 additions and 0 deletions.
3 changes: 3 additions & 0 deletions src/aiida_quantumespresso/cli/workflows/pw/base.py
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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