LobsterTaskDocument

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

Bases: StructureMetadata

Definition of LOBSTER task document.

Parameters:

  • nsites (int | None)

  • elements (list[Annotated[ElementTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, return_type=str, when_used=always)]] | None)

  • nelements (int | None)

  • composition (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

  • composition_reduced (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

  • formula_pretty (str | None)

  • formula_anonymous (str | None)

  • chemsys (str | None)

  • volume (float | None)

  • density (float | None)

  • density_atomic (float | None)

  • symmetry (SymmetryData | None)

  • structure (Structure)

  • dir_name (str)

  • last_updated (Annotated[datetime, FieldInfo(annotation=NoneType, required=False, default_factory=utcnow), BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

  • charges (Charge | None)

  • lobsterout (LobsteroutModel)

  • lobsterin (LobsterinModel)

  • lobsterpy_data (CondensedBondingAnalysis | None)

  • lobsterpy_text (str | None)

  • calc_quality_summary (CalcQualitySummary | None)

  • calc_quality_text (str | None)

  • strongest_bonds (StrongestBonds | None)

  • lobsterpy_data_cation_anion (CondensedBondingAnalysis | None)

  • lobsterpy_text_cation_anion (str | None)

  • strongest_bonds_cation_anion (StrongestBonds | None)

  • dos (LobsterCompleteDos | None)

  • lso_dos (LobsterCompleteDos | None)

  • madelung_energies (MadelungEnergies | None)

  • site_potentials (SitePotential | None)

  • gross_populations (Grosspop | None)

  • band_overlaps (Bandoverlaps | None)

  • cohp_data (CompleteCohp | None)

  • coop_data (CompleteCohp | None)

  • cobi_data (CompleteCohp | None)

  • icohp_list (Icohplist | None)

  • icoop_list (Icohplist | None)

  • icobi_list (Icohplist | None)

classmethod from_directory(cls, 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='cba.jsonl.gz', save_computational_data_jsons='computational_data.jsonl.gz')

Create a task document from a directory containing LOBSTER files.

Return type:

Self

Parameters:

  • dir_name (str | Path)

  • additional_fields (dict | None)

  • add_coxxcar_to_task_document (bool)

  • analyze_outputs (bool)

  • calc_quality_kwargs (dict | None)

  • lobsterpy_kwargs (dict | None)

  • plot_kwargs (dict | None)

  • store_lso_dos (bool)

  • save_cohp_plots (bool)

  • save_cba_jsons (str | None)

  • save_computational_data_jsons (str | None)

Parameters

dir_namepath or str.

The path to the folder containing the calculation outputs.

additional_fieldsdict.

Dictionary of additional fields to add to output document.

add_coxxcar_to_task_documentbool.

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_kwargsdict.

kwargs to change calc quality summary options in lobsterpy.

lobsterpy_kwargsdict.

kwargs to change default lobsterpy automatic analysis parameters.

plot_kwargsdict.

kwargs to change plotting options in lobsterpy.

store_lso_dosbool.

Whether to store the LSO DOS.

save_cohp_plotsbool.

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

save_cba_jsonsstr | None = “cba.jsonl.gz”

If a str, the name of the JSON lines file to save condensed bonding analysis, consisting of outputs from lobsterpy analysis, calculation quality summary, lobster dos, charges and madelung energies

save_computational_data_jsonsstr | None = “computational_data.jsonl.gz”

Name of the JSON lines file to save computational data to.

Returns

LobsterTaskDocument

A task document for the lobster calculation.

model_config: ClassVar[ConfigDict] = {}

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