VASP_collect_data

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

Collect VASP data from specified directories.

Parameters:

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

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

• vasp_dirs (dict, mandatory) – Dictionary containing VASP directories and configuration types. Should have keys: - ‘dirs_of_vasp’: List of directories containing VASP data. - ‘config_type’: List of configuration types corresponding to each directory.

Returns:

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

Return type:

dict