Calculation

class emmet.core.vasp.calculation.Calculation(**data)

Bases: CalculationBaseModel

Full VASP calculation inputs and outputs.

Parameters:

• dir_name (str | None)

• vasp_version (str | None)

• has_vasp_completed (Annotated[TaskState | None, BeforeValidator(func=~emmet.core.vasp.calculation.<lambda>, json_schema_input_type=PydanticUndefined)])

• input (CalculationInput | None)

• output (CalculationOutput | None)

• completed_at (str | None)

• task_name (str | None)

• output_file_paths (Annotated[dict[str, str] | None, BeforeValidator(func=~emmet.core.types.typing._dict_items_zipper, json_schema_input_type=PydanticUndefined)])

• bader (BaderAnalysis | None)

• ddec6 (Annotated[dict[str, Any] | None, BeforeValidator(func=~emmet.core.types.typing._deser_json_like, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.typing._ser_json_like, return_type=PydanticUndefined, when_used=always)])

• run_type (RunType | None)

• task_type (TaskType | None)

• calc_type (CalcType | None)

classmethod from_vasp_files(dir_name, task_name, vasprun_file, outcar_file, contcar_file, volumetric_files=None, elph_poscars=None, oszicar_file=None, potcar_spec_file=None, parse_dos=False, parse_bandstructure=False, average_locpot=True, run_bader=False, run_ddec6=False, strip_bandstructure_projections=False, strip_dos_projections=False, store_volumetric_data=None, store_trajectory=StoreTrajectoryOption.NO, vasprun_kwargs=None, use_emmet_models=SETTINGS.USE_EMMET_MODELS)

Create a VASP calculation document from a directory and file paths.

Return type:

tuple[Calculation, dict[VaspObject, ChgcarLike] | dict[VaspObject, VolumetricData]]

Parameters:

• dir_name (Path | str)

• task_name (str)

• vasprun_file (Path | str)

• outcar_file (Path | str)

• contcar_file (Path | str)

• volumetric_files (list[Path] | None)

• elph_poscars (list[Path] | None)

• oszicar_file (Path | str | None)

• potcar_spec_file (Path | str | None)

• parse_dos (str | bool)

• parse_bandstructure (str | bool)

• average_locpot (bool)

• run_bader (bool)

• run_ddec6 (bool | str)

• strip_bandstructure_projections (bool)

• strip_dos_projections (bool)

• store_volumetric_data (tuple[str] | None)

• store_trajectory (StoreTrajectoryOption | str)

• vasprun_kwargs (dict | None)

• use_emmet_models (bool)

Parameters

dir_name

The directory containing the calculation outputs.

task_name

The task name.

vasprun_file

Path to the vasprun.xml file.

outcar_file

Path to the OUTCAR file.

contcar_file

Path to the CONTCAR file

volumetric_files

Path to volumetric files.

elph_poscars

Path to displaced electron-phonon coupling POSCAR files generated using PHON_LMC = True

oszicar_file

Path to the OSZICAR file

potcar_spec_filePath | str | None = None

Path to a POTCAR.spec file. Used in rehydration of a calculation from archived data, where the original POTCAR is not available.

parse_dos

Whether to parse the DOS. Can be:

• “auto”: Only parse DOS if there are no ionic steps (NSW = 0).

• True: Always parse DOS.

• False: Never parse DOS.

parse_bandstructure

How to parse the bandstructure. Can be:

• “auto”: Parse the bandstructure with projections for NSCF calculations and decide automatically if it’s line or uniform mode.

• “line”: Parse the bandstructure as a line mode calculation with projections

• True: Parse the bandstructure as a uniform calculation with projections .

• False: Parse the band structure without projects and just store vbm, cbm, band_gap, is_metal and efermi rather than the full band structure object.

average_locpot

Whether to store the average of the LOCPOT along the crystal axes.

run_baderbool = False

Whether to run bader on the charge density.

run_ddec6bool or str = False

Whether to run DDEC6 on the charge density. If a string, it’s interpreted as the path to the atomic densities directory. Can also be set via the DDEC6_ATOMIC_DENSITIES_DIR environment variable. The files are available at https://sourceforge.net/projects/ddec/files.

strip_dos_projections

Whether to strip the element and site projections from the density of states. This can help reduce the size of DOS objects in systems with many atoms.

strip_bandstructure_projections

Whether to strip the element and site projections from the band structure. This can help reduce the size of DOS objects in systems with many atoms.

store_volumetric_data

Which volumetric files to store.

store_trajectory

Whether to store the ionic steps in a pymatgen Trajectory object and the amount of data to store from the ionic_steps. Can be: - FULL: Store the Trajectory. All the properties from the ionic_steps

are stored in the frame_properties except for the Structure, to avoid redundancy.

• PARTIAL: Store the Trajectory. All the properties from the ionic_steps are stored in the frame_properties except from Structure and ElectronicStep.

• NO: Trajectory is not Stored.

If not NO, :obj:’.CalculationOutput.ionic_steps’ is set to None to reduce duplicating information.

vasprun_kwargs

Additional keyword arguments that will be passed to the Vasprun init.

use_emmet_modelsbool = True

Whether to store VASP objects as emmet-core models (True, default) or as pymatgen models (False)

Returns

Calculation

A VASP calculation document.

classmethod from_vasprun(path, task_name='Unknown vapsrun.xml', vasprun_kwargs=None)

Create a VASP calculation document from a directory and file paths.

Return type:

Self

Parameters:

• path (Path | str)

• task_name (str)

• vasprun_kwargs (dict | None)

Parameters

path

Path to the vasprun.xml file.

task_name

The task name.

vasprun_kwargs

Additional keyword arguments that will be passed to the Vasprun init.

Returns

Calculation

A VASP calculation document.

model_config: ClassVar[ConfigDict] = {}

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