collect_dft_data

autoplex.data.common.jobs.collect_dft_data(vasp_ref_file='vasp_ref.extxyz', rss_group='RSS', vasp_dirs=None)

Collect VASP data from specified directories.

Parameters:

• vasp_ref_file (str) – Reference file for VASP data. Default is ‘vasp_ref.extxyz’.

• rss_group (str) – Group name for GAP RSS. Default is ‘RSS’.

• vasp_dirs (dict) –

  Dictionary containing VASP directories and configuration types. Should have keys: - ‘dirs_of_vasp’: list

  List of directories containing VASP data.

  • ’config_type’: list

    List of configuration types corresponding to each directory.

Returns:

A dictionary containing: - ‘vasp_ref_dir’: Directory of the VASP reference file. - ‘isolated_atom_energies’: Isolated energy values.

Return type:

dict