From c595d7b3b7dd05b3f256d3be1a2dd97499a01a0f Mon Sep 17 00:00:00 2001 From: Sebastiaan Huber Date: Wed, 10 Jul 2024 13:10:00 +0200 Subject: [PATCH] CLI: Fix bug in `aiida-quantumespresso workflow launc pw-base` 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,