diff --git a/qcengine/procedures/berny.py b/qcengine/procedures/berny.py index 242f440c4..e48151fb4 100644 --- a/qcengine/procedures/berny.py +++ b/qcengine/procedures/berny.py @@ -54,7 +54,7 @@ def compute(self, input_data: "OptimizationInput", config: "TaskConfig") -> "Opt input_data = input_data.dict() geom_qcng = input_data["initial_molecule"] comput = {**input_data["input_specification"], "molecule": geom_qcng} - program = input_data["keywords"].pop("program") + program = comput["keywords"].pop("program") trajectory = [] output_data = input_data.copy() try: diff --git a/qcengine/tests/test_procedures.py b/qcengine/tests/test_procedures.py index e0b5dcd5e..b9838d873 100644 --- a/qcengine/tests/test_procedures.py +++ b/qcengine/tests/test_procedures.py @@ -85,7 +85,7 @@ def test_berny_stdout(input_data): input_data["initial_molecule"] = qcng.get_molecule("water") input_data["input_specification"]["model"] = {"method": "HF", "basis": "sto-3g"} - input_data["keywords"]["program"] = "psi4" + input_data["input_specification"]["keywords"] = {"program": "psi4"} input_data = OptimizationInput(**input_data)