LobsterTaskDocument#

pydantic model atomate2.lobster.schemas.LobsterTaskDocument[source]#

Definition of LOBSTER task document.

field structure: Structure = None#: The structure used in this task

field dir_name: Any = None#: The directory for this Lobster task

field last_updated: str [Optional]#: Timestamp for this task document was last updated

field charges: dict = None#: Atomic charges dict from LOBSTER based on Mulliken and Loewdin charge analysis

field lobsterout: LobsteroutModel = None#: Lobster out data

field lobsterin: LobsterinModel = None#: Lobster calculation inputs

field lobsterpy_data: CondensedBondingAnalysis = None#: Model describing the LobsterPy data

field lobsterpy_text: str = None#: Stores LobsterPy automatic analysis summary text

field strongest_bonds_icohp: StrongestBonds = None#: Describes the strongest cation-anion ICOHP bonds

field strongest_bonds_icoop: StrongestBonds = None#: Describes the strongest cation-anion ICOOP bonds

field strongest_bonds_icobi: StrongestBonds = None#: Describes the strongest cation-anion ICOBI bonds

field lobsterpy_data_cation_anion: CondensedBondingAnalysis = None#: Model describing the LobsterPy data

field lobsterpy_text_cation_anion: str = None#: Stores LobsterPy automatic analysis summary text

field strongest_bonds_icohp_cation_anion: StrongestBonds = None#: Describes the strongest cation-anion ICOHP bonds

field strongest_bonds_icoop_cation_anion: StrongestBonds = None#: Describes the strongest cation-anion ICOOP bonds

field strongest_bonds_icobi_cation_anion: StrongestBonds = None#: Describes the strongest cation-anion ICOBI bonds

field cohp_data: CompleteCohp = None#: pymatgen CompleteCohp object with COHP data

field coop_data: CompleteCohp = None#: pymatgen CompleteCohp object with COOP data

field cobi_data: CompleteCohp = None#: pymatgen CompleteCohp object with COBI data

field dos: LobsterCompleteDos = None#: pymatgen pymatgen.io.lobster.Doscar.completedos data

field lso_dos: LobsterCompleteDos = None#: pymatgen pymatgen.io.lobster.Doscar.completedos data

field madelung_energies: dict = None#: Madelung energies dict from LOBSTER based on Mulliken and Loewdin charges

field site_potentials: dict = None#: Site potentials dict from LOBSTER based on Mulliken and Loewdin charges

field gross_populations: dict = None#: Gross populations dict from LOBSTER based on Mulliken and Loewdin charges witheach site as a key and the gross population as a value.

field band_overlaps: dict = None#: Band overlaps data for each k-point from bandOverlaps.lobster file if it exists

classmethod from_directory(dir_name, additional_fields=None, store_lso_dos=False, save_cohp_plots=True, plot_kwargs=None)[source]#

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.
additional_fields (dict) – Dictionary of additional fields to add to output document.
store_lso_dos (bool) – Whether to store the LSO DOS.
save_cohp_plots (bool) – Bool to indicate whether automatic cohp plots and jsons from lobsterpy will be generated.
plot_kwargs (dict) – kwargs to change plotting options in lobsterpy.

Returns:

A task document for the lobster calculation.

Return type:

LobsterTaskDocument