LobsteroutModel

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

Bases: BaseModel

Definition of computational settings from the LOBSTER computation.

Parameters:

• restart_from_projection (bool | None)

• lobster_version (str | None)

• threads (int | None)

• dft_program (str | None)

• charge_spilling (list[float])

• total_spilling (list[float])

• elements (list[str])

• basis_type (list[str])

• basis_functions (list[list[str]])

• timing (dict[str, dict[str, str]])

• warning_lines (list | None)

• info_orthonormalization (list | None)

• info_lines (list | None)

• has_doscar (bool | None)

• has_doscar_lso (bool | None)

• has_cohpcar (bool | None)

• has_coopcar (bool | None)

• has_cobicar (bool | None)

• has_charge (bool | None)

• has_madelung (bool | None)

• has_projection (bool | None)

• has_bandoverlaps (bool | None)

• has_fatbands (bool | None)

• has_grosspopulation (bool | None)

• has_density_of_energies (bool | None)

model_config: ClassVar[ConfigDict] = {}

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