def test_thermoml_from_files():
"""A test to ensure that ThermoML archive files can be loaded from local sources."""
data_set = ThermoMLDataSet.from_file(
get_data_filename("properties/single_density.xml"),
get_data_filename("properties/single_dielectric.xml"),
get_data_filename("properties/single_enthalpy_mixing.xml"),
)
assert data_set is not None
assert len(data_set) == 3
# Make sure the DOI was found from the enthalpy file
for physical_property in data_set:
if isinstance(physical_property, EnthalpyOfMixing):
assert physical_property.source.doi != UNDEFINED
assert physical_property.source.doi == "10.1016/j.jct.2008.12.004"
else:
assert physical_property.source.doi == ""
assert physical_property.source.reference != UNDEFINED
data_set = ThermoMLDataSet.from_file("dummy_filename")
assert data_set is None
def test_thermoml_mole_constraints():
"""A collection of tests to ensure that the Mole fraction constraint is
implemented correctly alongside solvent constraints."""
# Mole fraction
data_set = ThermoMLDataSet.from_file(
get_data_filename("test/properties/mole.xml"))
assert data_set is not None
assert len(data_set) > 0
# Mole fraction + Solvent: Mass fraction
data_set = ThermoMLDataSet.from_file(
get_data_filename("test/properties/mole_mass.xml"))
assert data_set is not None
assert len(data_set) > 0
# Mole fraction + Solvent: Mole fraction
data_set = ThermoMLDataSet.from_file(
get_data_filename("test/properties/mole_mole.xml"))
assert data_set is not None
assert len(data_set) > 0
# Mole fraction + Solvent: Molality
data_set = ThermoMLDataSet.from_file(
get_data_filename("test/properties/mole_molality.xml"))
assert data_set is not None
assert len(data_set) > 0
def test_thermoml_from_doi():
"""A test to ensure that ThermoML archive files can be loaded from a doi."""
data_set = ThermoMLDataSet.from_doi("10.1016/j.jct.2016.10.001")
assert data_set is not None
assert len(data_set) > 0
data_set = ThermoMLDataSet.from_doi("10.1016/j.jct.2016.12.009x")
assert data_set is None
def test_thermoml_from_url():
"""A test to ensure that ThermoML archive files can be loaded from a url."""
data_set = ThermoMLDataSet.from_url(
"https://trc.nist.gov/ThermoML/10.1021/acs.jced.6b00916.xml")
assert data_set is not None
assert len(data_set) > 0
data_set = ThermoMLDataSet.from_url(
"https://trc.nist.gov/ThermoML/10.1021/acs.jced.6b00916.xmld")
assert data_set is None