def test_miedema_all(self):
df = pd.DataFrame({
"composition": [
Composition("TiZr"),
Composition("Mg10Cu50Ca40"),
Composition("Fe2O3")
]
})
miedema = Miedema(struct_types='all')
self.assertTrue(miedema.precheck(df["composition"].iloc[0]))
self.assertFalse(miedema.precheck(df["composition"].iloc[-1]))
self.assertAlmostEqual(miedema.precheck_dataframe(df, "composition"),
2 / 3)
# test precheck for oxidation-state decorated compositions
df = CompositionToOxidComposition(return_original_on_error=True).\
featurize_dataframe(df, 'composition')
self.assertTrue(miedema.precheck(df["composition_oxid"].iloc[0]))
self.assertFalse(miedema.precheck(df["composition_oxid"].iloc[-1]))
self.assertAlmostEqual(
miedema.precheck_dataframe(df, "composition_oxid"), 2 / 3)
mfps = miedema.featurize_dataframe(df, col_id="composition")
self.assertAlmostEqual(mfps['Miedema_deltaH_inter'][0],
-0.003445022152)
self.assertAlmostEqual(mfps['Miedema_deltaH_amor'][0], 0.0707658836300)
self.assertAlmostEqual(mfps['Miedema_deltaH_ss_min'][0], 0.03663599755)
self.assertAlmostEqual(mfps['Miedema_deltaH_inter'][1],
-0.235125978427)
self.assertAlmostEqual(mfps['Miedema_deltaH_amor'][1], -0.164541848271)
self.assertAlmostEqual(mfps['Miedema_deltaH_ss_min'][1],
-0.05280843311)
self.assertAlmostEqual(math.isnan(mfps['Miedema_deltaH_inter'][2]),
True)
self.assertAlmostEqual(math.isnan(mfps['Miedema_deltaH_amor'][2]),
True)
self.assertAlmostEqual(math.isnan(mfps['Miedema_deltaH_ss_min'][2]),
True)
# make sure featurization works equally for compositions with or without
# oxidation states
mfps = miedema.featurize_dataframe(df, col_id="composition_oxid")
self.assertAlmostEqual(mfps['Miedema_deltaH_inter'][0],
-0.003445022152)
self.assertAlmostEqual(mfps['Miedema_deltaH_amor'][0], 0.0707658836300)
self.assertAlmostEqual(mfps['Miedema_deltaH_ss_min'][0], 0.03663599755)
def test_miedema_all(self):
df = pd.DataFrame({
"composition": [
Composition("TiZr"),
Composition("Mg10Cu50Ca40"),
Composition("Fe2O3")
]
})
miedema = Miedema(struct_types='all')
self.assertFalse(miedema.precheck(df["composition"].iloc[-1]))
self.assertAlmostEqual(miedema.precheck_dataframe(df, "composition"),
2 / 3)
mfps = miedema.featurize_dataframe(df, col_id="composition")
self.assertAlmostEqual(mfps['Miedema_deltaH_inter'][0],
-0.003445022152)
self.assertAlmostEqual(mfps['Miedema_deltaH_amor'][0], 0.0707658836300)
self.assertAlmostEqual(mfps['Miedema_deltaH_ss_min'][0], 0.03663599755)
self.assertAlmostEqual(mfps['Miedema_deltaH_inter'][1],
-0.235125978427)
self.assertAlmostEqual(mfps['Miedema_deltaH_amor'][1], -0.164541848271)
self.assertAlmostEqual(mfps['Miedema_deltaH_ss_min'][1],
-0.05280843311)
self.assertAlmostEqual(math.isnan(mfps['Miedema_deltaH_inter'][2]),
True)
self.assertAlmostEqual(math.isnan(mfps['Miedema_deltaH_amor'][2]),
True)
self.assertAlmostEqual(math.isnan(mfps['Miedema_deltaH_ss_min'][2]),
True)
def test_miedema_all(self):
df = pd.DataFrame({"composition": [Composition("TiZr"),
Composition("Mg10Cu50Ca40"),
Composition("Fe2O3")]})
miedema = Miedema(struct_types='all')
self.assertFalse(miedema.precheck(df["composition"].iloc[-1]))
self.assertAlmostEqual(miedema.precheck_dataframe(df, "composition"), 2 / 3)
mfps = miedema.featurize_dataframe(df, col_id="composition")
self.assertAlmostEqual(mfps['Miedema_deltaH_inter'][0], -0.003445022152)
self.assertAlmostEqual(mfps['Miedema_deltaH_amor'][0], 0.0707658836300)
self.assertAlmostEqual(mfps['Miedema_deltaH_ss_min'][0], 0.03663599755)
self.assertAlmostEqual(mfps['Miedema_deltaH_inter'][1], -0.235125978427)
self.assertAlmostEqual(mfps['Miedema_deltaH_amor'][1], -0.164541848271)
self.assertAlmostEqual(mfps['Miedema_deltaH_ss_min'][1], -0.05280843311)
self.assertAlmostEqual(math.isnan(mfps['Miedema_deltaH_inter'][2]), True)
self.assertAlmostEqual(math.isnan(mfps['Miedema_deltaH_amor'][2]), True)
self.assertAlmostEqual(math.isnan(mfps['Miedema_deltaH_ss_min'][2]), True)