copy_vasp_outputs#

atomate2.vasp.files.copy_vasp_outputs(src_dir, src_host=None, additional_vasp_files=(), contcar_to_poscar=True, force_overwrite=False, file_client=None)[source]#

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_dir (str or Path) – The source directory.

  • src_host (str 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_files (list of str) – Additional files to copy, e.g. [“CHGCAR”, “WAVECAR”].

  • contcar_to_poscar (bool) – Move CONTCAR to POSCAR (original POSCAR is not copied).

  • force_overwrite (bool or str) –

    How to handle overwriting existing files during the copy step. Accepts either a string or bool:

    • ”force” or True: Overwrite existing files if they already exist.

    • ”raise” or False: Raise an error if files already exist.

    • ”skip” Skip files they already exist.

  • file_client (.FileClient) – A file client to use for performing file operations.