From 5f0e095647d6529c295002aa15e48ff647111ab7 Mon Sep 17 00:00:00 2001 From: Sebastiaan Huber Date: Fri, 27 Oct 2023 09:20:47 +0200 Subject: [PATCH] `OpenGridCalculation`: Add the `output_parameters` output to the spec (#975) --- src/aiida_quantumespresso/calculations/open_grid.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/aiida_quantumespresso/calculations/open_grid.py b/src/aiida_quantumespresso/calculations/open_grid.py index 2929aac1e..8dce4cd07 100644 --- a/src/aiida_quantumespresso/calculations/open_grid.py +++ b/src/aiida_quantumespresso/calculations/open_grid.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- """``CalcJob`` implementation for the ``open_grid.x`` code of Quantum ESPRESSO.""" -from aiida.orm import FolderData, KpointsData, RemoteData +from aiida.orm import Dict, FolderData, KpointsData, RemoteData from aiida_quantumespresso.calculations.namelists import NamelistsCalculation @@ -25,6 +25,7 @@ def define(cls, spec): help='The output folder of a completed `PwCalculation` on an irreducible Brillouin zone') spec.output('kpoints_mesh', valid_type=KpointsData, help='The dimensions of the unfolded kmesh') spec.output('kpoints', valid_type=KpointsData, help='The explicit list of kpoints of the unfolded kmesh') + spec.output('output_parameters', valid_type=Dict) spec.exit_code(300, 'ERROR_NO_RETRIEVED_FOLDER', message='The retrieved folder data node could not be accessed.')