copy_vasp_outputs

atomate2.vasp.files.copy_vasp_outputs(src_dir: Path | str, src_host: str | None = None, additional_vasp_files: Sequence[str] = tuple(), contcar_to_poscar: bool = True, file_client: FileClient | None = None)

Copy VASP output files to the current directory.

For folders containing multiple calculations (e.g., suffixed with relax1, relax2, etc), this function will only copy the files with the highest numbered suffix and the suffix will be removed. Additional vasp files will be also be copied with the same suffix applied. Lastly, this function will gunzip any gzipped files.

Parameters

src_dirstr or Path

The source directory.

src_hoststr or None

The source hostname used to specify a remote filesystem. Can be given as either “username@remote_host” or just “remote_host” in which case the username will be inferred from the current user. If None, the local filesystem will be used as the source.

additional_vasp_fileslist of str

Additional files to copy, e.g. [“CHGCAR”, “WAVECAR”].

contcar_to_poscarbool

Move CONTCAR to POSCAR (original POSCAR is not copied).

file_clientFileClient

A file client to use for performing file operations.