From 75e4c58526e7c4ba2b72e19d47e6595cbc7173fb Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 21 Mar 2025 09:38:29 +0100 Subject: [PATCH] Use JSON conversion for ASE atoms --- quantum_espresso_workflow.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/quantum_espresso_workflow.py b/quantum_espresso_workflow.py index 3eca694..15b82af 100644 --- a/quantum_espresso_workflow.py +++ b/quantum_espresso_workflow.py @@ -31,7 +31,7 @@ def write_input(input_dict, working_directory="."): def collect_output(working_directory="."): output = parse_pw(os.path.join(working_directory, "pwscf.xml")) return { - "structure": output["ase_structure"].todict(), + "structure": atoms_to_json_dict(atoms=output["ase_structure"]), "energy": output["energy"], "volume": output["ase_structure"].get_volume(), }