fdf = fdf.rename(columns=cols_dict)
# -- end F1
# -- start F3 --
from matminer.featurizers.composition import OxidationStates
os_feat = OxidationStates()
fdf = os_feat.featurize_dataframe(fdf, 'composition_oxid', ignore_errors=True)
# -- end F3
# -- start F4 --
from matminer.featurizers.composition import AtomicOrbitals
ao_feat = AtomicOrbitals()
fdf = ao_feat.featurize_dataframe(fdf,
col_id='composition',
ignore_errors=True)
# -- end F4
# -- start F5
from matminer.featurizers.composition import BandCenter
bce_feat = BandCenter()
fdf = bce_feat.featurize_dataframe(fdf,
col_id='composition',
ignore_errors=True)
# -- end F5
# -- start F6
from matminer.featurizers.composition import ElectronegativityDiff
#ValenceOrbital
from matminer.featurizers.composition import ValenceOrbital
valence_orbital = ValenceOrbital()
valence_orbital.set_n_jobs(28)
labels.append(valence_orbital.feature_labels())
df = valence_orbital.featurize_dataframe(df,
'composition',
ignore_errors=True)
#AtomicOrbital
from matminer.featurizers.composition import AtomicOrbitals
atomic_orbitals = AtomicOrbitals()
atomic_orbitals.set_n_jobs(28)
labels.append(atomic_orbitals.feature_labels())
df = atomic_orbitals.featurize_dataframe(df,
'composition',
ignore_errors=True)
#ElectronegativityDiff
from matminer.featurizers.composition import ElectronegativityDiff
electronegativity_diff = ElectronegativityDiff()
electronegativity_diff.set_n_jobs(28)
labels.append(electronegativity_diff.feature_labels())
df = electronegativity_diff.featurize_dataframe(df,
'composition_oxid',
ignore_errors=True)
#ElectronAffinity
from matminer.featurizers.composition import ElectronAffinity
electron_affinity = ElectronAffinity()
electron_affinity.set_n_jobs(28)