def test_equilibrium_thermochemical_error_computes_correct_probability(
datasets_db):
"""Integration test for equilibrium thermochemical error."""
datasets_db.insert(CU_MG_EQ_HMR_LIQUID)
dbf = Database(CU_MG_TDB)
phases = list(dbf.phases.keys())
# Test that errors update in response to changing parameters
# no parameters
eqdata = get_equilibrium_thermochemical_data(dbf, ['CU', 'MG'], phases,
datasets_db)
errors, weights = calc_prop_differences(eqdata[0], np.array([]))
expected_vals = [-31626.6 * 0.5 * 0.5]
assert np.all(np.isclose(errors, expected_vals))
# VV0017 (LIQUID, L0)
eqdata = get_equilibrium_thermochemical_data(
dbf, ['CU', 'MG'],
phases,
datasets_db,
parameters={'VV0017': -31626.6})
# unchanged, should be the same as before
errors, weights = calc_prop_differences(eqdata[0], np.array([-31626.6]))
assert np.all(np.isclose(errors, [-31626.6 * 0.5 * 0.5]))
# change to -40000
errors, weights = calc_prop_differences(eqdata[0],
np.array([-40000], np.float_))
assert np.all(np.isclose(errors, [-40000 * 0.5 * 0.5]))
def test_equilibrium_thermochemcial_error_species(datasets_db):
"""Test species work for equilibrium thermochemical data."""
datasets_db.insert(LI_SN_LIQUID_EQ_DATA)
dbf = Database(LI_SN_TDB)
phases = list(dbf.phases.keys())
eqdata = get_equilibrium_thermochemical_data(dbf, ['LI', 'SN'], phases, datasets_db)
# Thermo-Calc
truth_values = np.array([0.0, -28133.588, -40049.995, 0.0])
# Approximate
errors_approximate, weights = calc_prop_differences(eqdata[0], np.array([]), True)
# Looser tolerances because the equilibrium is approximate, note that this is pdens dependent
assert np.all(np.isclose(errors_approximate, truth_values, atol=1e-5, rtol=1e-3))
# Exact
errors_exact, weights = calc_prop_differences(eqdata[0], np.array([]), False)
assert np.all(np.isclose(errors_exact, truth_values, atol=1e-5))
def test_equilibrium_thermochemical_error_unsupported_property(datasets_db):
"""Test that an equilibrium property that is not explictly supported will work."""
# This test specifically tests Curie temperature
datasets_db.insert(CR_NI_LIQUID_EQ_TC_DATA)
EXPECTED_VALUES = np.array([374.6625, 0.0, 0.0]) # the TC should be 374.6625 in both cases, but "values" are [0 and 382.0214], so the differences should be flipped.
dbf = Database(CR_NI_TDB)
phases = list(dbf.phases.keys())
eqdata = get_equilibrium_thermochemical_data(dbf, ['CR', 'NI'], phases, datasets_db)
errors_exact, weights = calc_prop_differences(eqdata[0], np.array([]))
assert np.all(np.isclose(errors_exact, EXPECTED_VALUES, atol=1e-3))
