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CLI: Fix bug in aiida-quantumespresso workflow launc pw-base (aiida…
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…team#1039)

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 authored and bastonero committed Jan 6, 2025
1 parent e3641b2 commit 098f0f9
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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