Use JSON conversion for ASE atoms (#20)

jan-janssen · web-flow · commit d65906603188 · 2025-03-21T09:49:33.000+01:00
diff --git 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(),
     }

Original file line number	Diff line number	Diff line change
`@@ -31,7 +31,7 @@ def write_input(input_dict, working_directory="."):`
`31`	`31`	`def collect_output(working_directory="."):`
`32`	`32`	`output = parse_pw(os.path.join(working_directory, "pwscf.xml"))`
`33`	`33`	`return {`
`34`		`- "structure": output["ase_structure"].todict(),`
	`34`	`+ "structure": atoms_to_json_dict(atoms=output["ase_structure"]),`
`35`	`35`	`"energy": output["energy"],`
`36`	`36`	`"volume": output["ase_structure"].get_volume(),`
`37`	`37`	`}`