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_disk_files():
infiles = {"thing1": "hello", "thing2": "world", "other": "everyone"}
outfiles = {"thing*": None, "other": None}
with util.temporary_directory(suffix="this") as tmpdir:
with util.disk_files(infiles=infiles, outfiles=outfiles, cwd=tmpdir):
pass
assert outfiles.keys() == {"thing*", "other"}
assert outfiles["thing*"]["thing1"] == "hello"
assert outfiles["other"] == "everyone"
def test_disk_files(outfiles_load):
infiles = {"thing1": "hello", "thing2": "world", "other": "everyone"}
outfiles = {"thing*": None, "other": None}
with util.temporary_directory(suffix="this") as tmpdir:
with util.disk_files(infiles=infiles,
outfiles=outfiles,
cwd=tmpdir,
outfiles_load=outfiles_load):
pass
assert outfiles.keys() == {"thing*", "other"}
if outfiles_load:
assert outfiles["thing*"]["thing1"] == "hello"
assert outfiles["other"] == "everyone"
else:
assert isinstance(outfiles["thing*"]["thing1"], pathlib.PurePath)
assert isinstance(outfiles["other"], pathlib.PurePath)
def test_run_psi4(tmp_path):
"""Tests qcengine run with psi4 and JSON input"""
def check_result(stdout):
output = json.loads(stdout)
assert output["provenance"]["creator"].lower() == "psi4"
assert output["success"] is True
inp = AtomicInput(molecule=get_molecule("hydrogen"), driver="energy", model={"method": "hf", "basis": "6-31G"})
args = ["run", "psi4", inp.json()]
check_result(run_qcengine_cli(args))
args = ["run", "psi4", 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", "psi4", "-"]
check_result(run_qcengine_cli(args, stdin=inp.json()))