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: Charge | None = None

pymatgen Charge obj. Contains atomic charges 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 | None = None

Model describing the LobsterPy data

field lobsterpy_text: str | None = None

Stores LobsterPy automatic analysis summary text

field calc_quality_summary: CalcQualitySummary | None = None

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 | None = None

Stores calculation quality analysis summary text

field strongest_bonds: StrongestBonds | None = None

Describes the strongest cation-anion ICOOP, ICOBI and ICOHP 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_cation_anion: StrongestBonds | None = None

Describes the strongest cation-anion ICOOP, ICOBI and ICOHP 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: MadelungEnergies | None = None

pymatgen Madelung energies obj. Contains madelung energiesbased on Mulliken and Loewdin charges

field site_potentials: SitePotential | None = None

pymatgen Site potentials obj. Contains site potentials based on Mulliken and Loewdin charges

field gross_populations: Grosspop | None = None

pymatgen Grosspopulations obj. Contains gross populations based on Mulliken and Loewdin charges

field band_overlaps: Bandoverlaps | None = None

pymatgen Bandoverlaps obj 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

field icohp_list: Icohplist | None = None

pymatgen Icohplist object with ICOHP data

field icoop_list: Icohplist | None = None

pymatgen Icohplist object with ICOOP data

field icobi_list: Icohplist | None = None

pymatgen Icohplist object with ICOBI data

field atomate2_version: str = '0.0.1'

Version of atomate2 used to create the document

classmethod from_directory(dir_name, additional_fields=None, add_coxxcar_to_task_document=False, analyze_outputs=True, calc_quality_kwargs=None, lobsterpy_kwargs=None, plot_kwargs=None, store_lso_dos=False, save_cohp_plots=True, save_cba_jsons=True, save_computational_data_jsons=False)[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.

  • add_coxxcar_to_task_document (bool.) – Bool to indicate whether to add COHPCAR, COOPCAR, COBICAR data objects to the task document.

  • analyze_outputs (bool.) – If True, will enable lobsterpy analysis.

  • calc_quality_kwargs (dict.) – kwargs to change calc quality summary options in lobsterpy.

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

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

  • 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.

  • 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

  • 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