def test_spec_validation_pass(qc_spec: QCOptions):
"""
Make sure we can correctly validate a specification.
"""
if qc_spec.program.lower() not in qcengine.list_available_programs():
pytest.skip(f"{qc_spec.program} missing skipping test")
qc_spec.validate_specification()
def test_td_psi4_validate():
"""
Make sure validation fails in psi4 if we try and do a td calculation as geometry optimization does not work yet.
"""
spec = QCOptions(
program="psi4",
method="td-cam-b3lyp",
basis="6-31+G*",
td_settings=TDSettings(n_states=3, use_tda=False),
)
with pytest.raises(SpecificationError):
spec.validate_specification()
def test_spec_validation_fail(qc_spec: QCOptions):
"""
Make sure than an invalid specification raises an error.
"""
with pytest.raises(SpecificationError):
qc_spec.validate_specification()