FeaturizeCharges

class lobsterpy.featurize.core.FeaturizeCharges(path_to_structure, path_to_charge, charge_type)

Bases: object

Class to compute Ionicity from CHARGE.lobster data.

Parameters:

• path_to_structure (str | Path) – path to structure file (e.g., CONTCAR (preferred), POSCAR)

• path_to_charge (str | Path) – path to CHARGE.lobster (e.g., CHARGE.lobster)

• charge_type (Literal['mulliken', 'loewdin']) – set charge type used for computing ionicity. Possible options are Mulliken or Loewdin

get_df(ids=None)

Return a pandas dataframe with computed ionicity as columns.

Parameters:

ids (str | None) – set index name in the pandas dataframe. Default is None. When None, LOBSTER calc directory name is used as index name.

Returns:

Returns a pandas dataframe with ionicity

Return type:

DataFrame