FeaturizeLobsterpy

class lobsterpy.featurize.core.FeaturizeLobsterpy(path_to_lobster_calc=None, path_to_json=None, orbital_resolved=False, bonds='all', **analysis_kwargs)

Bases: object

Class to featurize lobsterpy data.

Parameters:

• path_to_lobster_calc (str | Path | None) – path to parent directory containing lobster calc outputs

• path_to_json (str | Path | None) – path to lobster lightweight json

• bonds (Literal['cation-anion', 'all']) – “all” or “cation-anion” bonds

• orbital_resolved (bool) – bool indicating whether LobsterPy analysis is performed orbital wise

• analysis_kwargs – optional keyword arguments to be passed to the Analysis class

get_df(ids=None)

Featurize LobsterPy condensed bonding analysis data.

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 lobsterpy icohp statistics

Return type:

DataFrame

static read_lobster_lightweight_json(path_to_json)

Read the lightweight JSON.gz files and return a Python dictionary object.

Parameters:

path_to_json (str | Path) – path to lobsterpy lightweight json file

Returns:

Returns a dictionary with lobster summarized bonding analysis data

Return type:

dict

static get_lobsterpy_cba_dict(path_to_lobster_calc, bonds, orbital_resolved, **analysis_kwargs)

Generate a Python dictionary object using the Analysis class with condensed bonding analysis data.

Parameters:

• path_to_lobster_calc (str | Path) – path to lobsterpy lightweight json file

• bonds (str) – “all” or “cation-anion” bonds

• orbital_resolved (bool) – bool indicating whether analysis is performed orbital wise

• analysis_kwargs – optional keyword arguments to be passed to the Analysis class

Returns:

Returns a dictionary with lobster summarized bonding analysis data

Return type:

dict