Merge branch 'main' into aiida-pythonjob

Author: jan-janssen

environment.yml

@@ -2,7 +2,7 @@ channels:
 - conda-forge
 dependencies:
 - python=3.12
-- pyiron_base=0.11.7
+- pyiron_base=0.11.8
 - qe=7.2
 - qe-tools=2.0.0
 - ase=3.24.0

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": atoms_to_json_dict(output["ase_structure"]),
+        "structure": atoms_to_json_dict(atoms=output["ase_structure"]),
         "energy": output["energy"],
         "volume": output["ase_structure"].get_volume(),
     }