diff --git a/component-tests/cp2k/run_test.py b/component-tests/cp2k/run_test.py index 8850fa7f..9855cd62 100644 --- a/component-tests/cp2k/run_test.py +++ b/component-tests/cp2k/run_test.py @@ -165,7 +165,7 @@ def test_function(strc: MOFRecord, cp2k_invocation: str, steps: int) -> tuple[fl runtime, (atoms, run_path) = future.result() # Get the strain - charges = compute_partial_charges(run_path) + charges = compute_partial_charges(run_path).arrays['q'] # Store the result with open('runtimes.json', 'a') as fp: print(json.dumps({ @@ -176,6 +176,6 @@ def test_function(strc: MOFRecord, cp2k_invocation: str, steps: int) -> tuple[fl 'steps': args.steps, 'mof': mof.name, 'runtime': runtime, - 'charges': charges, + 'charges': charges.tolist(), 'strc': write_to_string(atoms, 'vasp') }), file=fp)