BatchStructureGraphs

BatchStructureGraphs#

class lobsterpy.featurize.batch.BatchStructureGraphs(path_to_lobster_calcs, add_additional_data_sg=True, which_bonds='all', cutoff_icohp=0.1, noise_cutoff=0.1, start=None, n_jobs=4)[source]#

Bases: object

Batch Featurizer that generates structure graphs with lobster data.

Parameters:

  • path_to_lobster_calcs (str | Path) – path to root directory consisting of all lobster calc

  • add_additional_data_sg (bool) – bool indicating whether to include icoop and icobi data as edge properties

  • which_bonds (Literal['cation-anion', 'all']) – selects which kind of bonds are analyzed. “all” is the default

  • cutoff_icohp (float) – only bonds that are stronger than cutoff_icohp * strongest ICOHP will be considered.

  • noise_cutoff (float) – if provided hardcodes the lower limit of icohps considered.

  • start (float | None) – start energy for bonding antibonding percent integration

  • n_jobs (int) – parallel processes to run

get_df()[source]#

Generate a pandas dataframe with structure graph with LOBSTER data.

Uses multiprocessing to speed up the process.

Returns:

Returns a pandas dataframe

Return type:

DataFrame