CondensedBondingAnalysis

class emmet.core.lobster.CondensedBondingAnalysis(**data)

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=False, lobsterpy_kwargs=None, plot_kwargs=None, which_bonds='all')

Create a task document from a directory containing LOBSTER files.

Return type:

tuple

Parameters:

• dir_name (str | Path)

• save_cohp_plots (bool)

• lobsterpy_kwargs (dict | None)

• plot_kwargs (dict | None)

• which_bonds (Literal['cation-anion', 'all'])

Parameters

dir_namepath or str

The path to the folder containing the calculation outputs.

save_cohp_plotsbool.

Bool to indicate whether automatic cohp plots and jsons from lobsterpy will be generated.

lobsterpy_kwargsdict.

kwargs to change default lobsterpy automatic analysis parameters.

plot_kwargsdict.

kwargs to change plotting options in lobsterpy.

which_bonds: str.

mode for condensed bonding analysis: “cation-anion” and “all”.

model_config: ClassVar[ConfigDict] = {}

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