LobsterTaskDocument#

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

Definition of LOBSTER task document.

field structure: Structure [Required]#: The structure used in this task

field dir_name: str | Path [Required]#: The directory for this Lobster task

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

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

field lobsterout: LobsteroutModel [Required]#: Lobster out data

field lobsterin: LobsterinModel [Required]#: Lobster calculation inputs

field lobsterpy_data: CondensedBondingAnalysis [Required]#: Model describing the LobsterPy data

field lobsterpy_text: str [Required]#: Stores LobsterPy automatic analysis summary text

field calc_quality_summary: CalcQualitySummary [Required]#: Model summarizing results of lobster runs like charge spillings, band overlaps, DOS comparisons with VASP runs and quantum chemical LOBSTER charge sign comparisons with BVA method

field calc_quality_text: str [Required]#: Stores calculation quality analysis summary text

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

classmethod from_directory(dir_name, additional_fields=None, store_lso_dos=False, save_cohp_plots=True, plot_kwargs=None, calc_quality_kwargs=None, save_cba_jsons=True, add_coxxcar_to_task_document=True, save_computational_data_jsons=True)[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.
calc_quality_kwargs (dict.) – kwargs to change calc quality summary options in lobsterpy.
save_cba_jsons (bool.) – Bool to indicate whether condensed bonding analysis jsons should be saved, consists of outputs from lobsterpy analysis, calculation quality summary, lobster dos, charges and madelung energies
add_coxxcar_to_task_document (bool.) – Bool to indicate whether to add COHPCAR, COOPCAR, COBICAR data objects to the task document
save_computational_data_jsons (bool.) – Bool to indicate whether computational data jsons should be saved

Returns:

A task document for the lobster calculation.

Return type:

LobsterTaskDocument