Calculation

pydantic model atomate2.aims.schemas.calculation.Calculation

Full FHI-aims calculation inputs and outputs.

Parameters:

• dir_name (str) – The directory for this FHI-aims calculation

• aims_version (str) – FHI-aims version used to perform the calculation

• has_aims_completed (.TaskState) – Whether FHI-aims completed the calculation successfully

• output (.CalculationOutput) – The FHI-aims calculation output

• input (.CalculationInput) – The FHI-aims calculation input

• completed_at (str) – Timestamp for when the calculation was completed

• output_file_paths (Dict[str, str]) – Paths (relative to dir_name) of the FHI-aims output files associated with this calculation

field dir_name: str = None

The directory for this FHI-aims calculation

field aims_version: str = None

FHI-aims version used to perform the calculation

field has_aims_completed: TaskState = None

Whether FHI-aims completed the calculation successfully

field completed: bool = None

Whether FHI-aims completed the calculation successfully

field input: CalculationInput = None

The FHI-aims calculation input

field output: CalculationOutput = None

The FHI-aims calculation output

field completed_at: str = None

Timestamp for when the calculation was completed

field output_file_paths: dict[str, str] = None

Paths (relative to dir_name) of the FHI-aims output files associated with this calculation

classmethod from_aims_files(dir_name, task_name, aims_output_file='aims.out', volumetric_files=None, parse_dos=False, parse_bandstructure=False, store_trajectory=False, store_volumetric_data=STORE_VOLUMETRIC_DATA)

Create an FHI-aims calculation document from a directory and file paths.

Parameters:

• dir_name (Path or str) – The directory containing the calculation outputs.

• task_name (str) – The task name.

• aims_output_file (Path or str) – Path to the main output of aims job, relative to dir_name.

• volumetric_files (List[str]) – Path to volumetric (Cube) files, relative to dir_name.

• parse_dos (str or bool) –

  Whether to parse the DOS. Can be:

  • ”auto”: Only parse DOS if there are no ionic steps.

  • True: Always parse DOS.

  • False: Never parse DOS.

• parse_bandstructure (str or bool) –

  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.

• store_trajectory (bool) – Whether to store the ionic steps as a pmg trajectory object, which can be pushed, to a bson data store, instead of as a list od dicts. Useful for large trajectories.

• store_scf (bool) – Whether to store the SCF convergence data.

• store_volumetric_data (Sequence[str] or None) – Which volumetric files to store.

Returns:

An FHI-aims calculation document.

Return type:

.Calculation