From ea76d9b37f78315bbf93f93fa56460c7dfe0652a Mon Sep 17 00:00:00 2001 From: Sebastiaan Huber Date: Wed, 11 Sep 2024 23:27:27 +0200 Subject: [PATCH] CLI: Fix bug in `aiida-quantumespresso workflow launc pw-base` (#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. --- src/aiida_quantumespresso/cli/workflows/pw/base.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/aiida_quantumespresso/cli/workflows/pw/base.py b/src/aiida_quantumespresso/cli/workflows/pw/base.py index 6880eea19..75deb6e26 100755 --- a/src/aiida_quantumespresso/cli/workflows/pw/base.py +++ b/src/aiida_quantumespresso/cli/workflows/pw/base.py @@ -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,