def test_valid_qcschema_slow(basis_name):
basis_dict = api.get_basis(basis_name)
qcs_str = api.get_basis(basis_name, fmt='qcschema')
qcs_json = json.loads(qcs_str)
el_list = [
lut.element_sym_from_Z(x, True) for x in basis_dict['elements'].keys()
]
coords = []
for idx, el in enumerate(el_list):
coords.extend((0.0, 0.0, float(idx)))
qcs_json['atom_map'] = list(qcs_json['center_data'].keys())
assert len(qcs_json['atom_map']) == len(el_list)
dummy_inp = {
"schema_name": "qc_schema_input",
"schema_version": 1,
"keywords": {},
"molecule": {
"schema_name": "qcschema_molecule",
"schema_version": 2,
"geometry": coords,
"symbols": el_list
},
'driver': 'energy',
'model': {
'method': 'B3LYP',
'basis': qcs_json
}
}
qcschema.validate(dummy_inp, 'input')
def test_simple_basis_input(version, testfile):
example = test_helpers.get_test(testfile)
if isinstance(version, int) and version < example["schema_version"]:
with pytest.raises(jsonschema.exceptions.ValidationError):
qcschema.validate(example, "input", version=version)
else:
qcschema.validate(example, "input", version=version)
def test_wavefunction_output(version, testfile, request):
example = test_helpers.get_test(testfile)
# temporary - dev:=2 doesn't pass, but dev:=qcel will
if version == "dev" and ("water_output" in request.node.name):
pytest.skip()
# by chance, this validates with v1 instead of triggering pytest.raises below, so skip
if version == 1 and ("water_output_v3" in request.node.name):
pytest.skip()
# a proper failure, where schema is not back-compatible, so xfail
if version == "dev" and ("water_output]" in request.node.name):
with pytest.raises(jsonschema.exceptions.ValidationError) as e:
qcschema.validate(example, "output", version=version)
assert "'restricted' is a required property" in str(e.value)
pytest.xfail()
# ordinary operation
if isinstance(version, int) and version < example["schema_version"]:
with pytest.raises(jsonschema.exceptions.ValidationError):
qcschema.validate(example, "output", version=version)
else:
qcschema.validate(example, "output", version=version)
def test_simple_basis_input(version, testfile):
example = test_helpers.get_test(testfile)
qcschema.validate(example, "input")
def test_output_failures(version, testfile):
example = test_helpers.get_test(testfile)
with pytest.raises(jsonschema.exceptions.ValidationError):
qcschema.validate(example, "output")
def test_wavefunction_output(version, testfile):
example = test_helpers.get_test(testfile)
qcschema.validate(example, "output")
