copy_qchem_outputs

atomate2.qchem.files.copy_qchem_outputs(src_dir, src_host=None, additional_qchem_files=(), file_client=None)[source]

Copy QChem output files to the current directory.

For folders containing multiple calculations (e.g., suffixed with opt_1, opt_2, etc), this function will only copy the files with the highest numbered suffix and the suffix will be removed. Additional qchem 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_qchem_files (list of str) – Additional files to copy.

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

Return type:

None