def test_ionic(self):
featurizer = IonProperty()
df_ionic = featurizer.featurize_dataframe(self.df, col_id="composition")
self.assertEqual(df_ionic["compound possible"][0], 1.0)
self.assertAlmostEqual(df_ionic["max ionic char"][0], 0.476922164)
self.assertAlmostEqual(df_ionic["avg ionic char"][0], 0.114461319)
# Test 'fast'
self.assertEqual(1.0, featurizer.featurize(Composition("Fe3O4"))[0])
featurizer.fast = True
self.assertEqual(0, featurizer.featurize(Composition("Fe3O4"))[0])
# Make sure 'fast' works if I use-precomputed oxidation states
self.assertEqual(1, featurizer.featurize(Composition({
Specie('Fe', 2): 1,
Specie('Fe', 3): 2,
Specie('O', -2): 4
}))[0])
# -- start F9
from matminer.featurizers.composition import ValenceOrbital
vlo_feat = ValenceOrbital()
fdf = vlo_feat.featurize_dataframe(fdf,
col_id='composition',
ignore_errors=True)
# -- end F9
# -- start F10
from matminer.featurizers.composition import IonProperty
iop_feat = IonProperty()
fdf = iop_feat.featurize_dataframe(fdf,
col_id='composition',
ignore_errors=True)
# -- end F10
# -- start F12
from matminer.featurizers.composition import TMetalFraction
tmf_feat = TMetalFraction()
fdf = tmf_feat.featurize_dataframe(fdf,
col_id='composition',
ignore_errors=True)
# -- end F12
# End of the basic featurization
# Saving the database