From 5917326c6e8cfc92ee45d99c6181413841deb616 Mon Sep 17 00:00:00 2001 From: AndresOrtegaGuerrero Date: Fri, 29 Nov 2024 13:50:46 +0000 Subject: [PATCH] adapting workchain to names from model --- src/aiidalab_qe_vibroscopy/app/workchain.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/aiidalab_qe_vibroscopy/app/workchain.py b/src/aiidalab_qe_vibroscopy/app/workchain.py index 41cd05c..83fcdff 100644 --- a/src/aiidalab_qe_vibroscopy/app/workchain.py +++ b/src/aiidalab_qe_vibroscopy/app/workchain.py @@ -44,10 +44,10 @@ def get_builder(codes, structure, parameters): pw_dielectric_code = codes.get("dielectric")["code"] phonopy_code = codes.get("phonopy")["code"] - simulation_mode = parameters["vibronic"].pop("simulation_mode", 1) + simulation_mode = parameters["vibronic"].pop("simulation_type", 1) # Define the supercell matrix - supercell_matrix = parameters["vibronic"].pop("supercell_selector", None) + supercell_matrix = parameters["vibronic"].pop("supercell", None) # The following include_all is needed to have forces written overrides = {