CondensedBondingAnalysis

class atomate2.lobster.schemas.CondensedBondingAnalysis(*, formula, max_considered_bond_length, limit_icohp, number_of_considered_ions, sites, type_charges, cutoff_icohp, summed_spins, start=None, cohp_plot_data, which_bonds, final_dict_bonds, final_dict_ions, run_time)

Bases: BaseModel

Definition of condensed bonding analysis data from LobsterPy ICOHP.

Parameters:

• formula (str)

• max_considered_bond_length (float)

• limit_icohp (list[str | float])

• number_of_considered_ions (int)

• sites (Sites)

• type_charges (str)

• cutoff_icohp (float)

• summed_spins (bool)

• start (float | None)

• cohp_plot_data (CohpPlotData)

• which_bonds (str)

• final_dict_bonds (DictBonds)

• final_dict_ions (DictIons)

• run_time (float)

classmethod from_directory(dir_name, save_cohp_plots=True, lobsterpy_kwargs=None, plot_kwargs=None, which_bonds='all')

Create a task document from a directory containing LOBSTER files.

Parameters:

• dir_name (path or str) – The path to the folder containing the calculation outputs.

• save_cohp_plots (bool.) – Bool to indicate whether automatic cohp plots and jsons from lobsterpy will be generated.

• lobsterpy_kwargs (dict.) – kwargs to change default lobsterpy automatic analysis parameters.

• plot_kwargs (dict.) – kwargs to change plotting options in lobsterpy.

• which_bonds (str.) – mode for condensed bonding analysis: “cation-anion” and “all”.

Return type:

tuple

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].