RawArchive

class emmet.archival.vasp.raw.RawArchive(**data)

Bases: FileArchiveBase

Archive a raw VASP calculation directory and remove copyright-protected info.

Parameters:
static convert_potcar_to_spec(potcar)

Convert a VASP POTCAR to JSON-dumped string.

Return type:

bytes

Parameters:

potcar (str | Potcar)

classmethod from_directory(calc_dir)

Create a RawArchive from a directory.

Return type:

Self

Parameters:

calc_dir (str | Path)

Parameters

calc_dirstr or Path

Directory with VASP files

classmethod fast_validate(archive_path, group_key=None)

Perform a quick validation check on the calculation.

This signature is intendended to match the pre-validation used in the new CLI: ``` validated = VaspValidator.from_vasp_input(

vasp_file_paths = {

“incar”: < path to INCAR>, “poscar”: < path to POSCAR>, “potcar”: < path to POTCAR>, “kpoints”: < optional path to KPOINTS>,

}, fast = True

) validated.valid # whether calculation is valid or not ```

Parameters

archive_pathPathLike

Name of the archive.

group_keystr or None (default)

If a str, the name of the group in the archive to prefix from.

rtype:

VaspValidator

Parameters:

  • archive_path (PathLike)

  • group_key (str | None)

Return type:

VaspValidator

classmethod validate(archive_path, group_key=None)

Perform a normal validation check on the calculation.

Return type:

VaspValidator

Parameters:

  • archive_path (PathLike)

  • group_key (str | None)

Parameters

archive_pathPathLike

Name of the archive.

group_keystr or None (default)

If a str, the name of the group in the archive to prefix from.

classmethod to_task_doc(archive_path, group_key=None, zarr_store=None, **task_doc_kwargs)

Create an emmet.core TaskDoc from an archived calculation directory.

Return type:

TaskDoc

Parameters:

  • archive_path (PathLike)

  • group_key (str | None)

  • zarr_store (MutableMapping | None)

Parameters

archive_pathstr | Path

The name of the archive

group_keystr | None = None

If not None, the name of a file hierarchy to retrieve.

zarr_storeMutableMapping or None (default)

If specified, the ZARR store to begin file root at.

**task_doc_kwargs

kwargs to pass to TaskDoc.from_directory

Returns

TaskDoc representing the calculation in the archive.

model_config: ClassVar[ConfigDict] = {}

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