collect_dft_data

autoplex.data.common.jobs.collect_dft_data(dft_ref_file='dft_ref.extxyz', rss_group='RSS', dft_dirs=None)

Collect VASP data from specified directories.

Parameters:

• dft_ref_file (str) – Reference file for DFT-labelled data. Default is ‘dft_ref.extxyz’.

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

• dft_dirs (dict) –

  Dictionary containing DFT calculation directories and configuration types. Should have keys:

  • ’dirs_of_dft’: list

    List of directories containing DFT data.

  • ’config_type’: list

    List of configuration types corresponding to each directory.

Returns:

A dictionary containing

• ’dft_ref_dir’: Directory of the dft reference file.

• ’isolated_atom_energies’: Isolated energy values.

Return type:

dict