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)
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_output_failures(version, testfile):
example = test_helpers.get_test(testfile)
with pytest.raises(jsonschema.exceptions.ValidationError):
qcschema.validate(example, "output")
def test_simple_basis_input(version, testfile):
example = test_helpers.get_test(testfile)
qcschema.validate(example, "input")
def test_wavefunction_output(version, testfile):
example = test_helpers.get_test(testfile)
qcschema.validate(example, "output")