def test_run_procedure(tmp_path):
"""Tests qcengine run-procedure with geometric, psi4, and JSON input"""
def check_result(stdout):
output = json.loads(stdout)
assert output["provenance"]["creator"].lower() == "geometric"
assert output["success"] is True
inp = {"schema_name": "qcschema_optimization_input",
"schema_version": 1,
"keywords": {
"coordsys": "tric",
"maxiter": 100,
"program": "psi4"
},
"input_specification": {
"schema_name": "qcschema_input",
"schema_version": 1,
"driver": "gradient",
"model": {"method": "HF", "basis": "sto-3g"},
"keywords": {},
},
"initial_molecule": get_molecule("hydrogen")}
inp = OptimizationInput(**inp)
args = ["run-procedure", "geometric", inp.json()]
check_result(run_qcengine_cli(args))
args = ["run-procedure", "geometric", os.path.join(tmp_path, "input.json")]
with util.disk_files({"input.json": inp.json()}, {}, cwd=tmp_path):
check_result(run_qcengine_cli(args))
args = ["run-procedure", "geometric", inp.json()]
check_result(run_qcengine_cli(args, stdin=inp.json()))
def test_optimization_pass_serialization(water, opti_input, opti_success):
opti_in = OptimizationInput(initial_molecule=water, **opti_input)
assert isinstance(opti_in.dict(), dict)
assert isinstance(opti_in.json(), str)
opti_out = Optimization(initial_molecule=water, **opti_input, **opti_success)
assert isinstance(opti_out.dict(), dict)
assert isinstance(opti_out.json(), str)
