vaspoutput_2_extended_xyz

vaspoutput_2_extended_xyz#

autoplex.fitting.common.utils.vaspoutput_2_extended_xyz(path_to_vasp_static_calcs, config_types=None, data_types=None, regularization=0.1, f_min=0.01, atom_wise_regularization=True)[source]#

Parse all VASP output files (vasprun.xml/OUTCAR) and generates a vasp_ref.extxyz.

Uses ase.io.read to parse the OUTCARs Adapted from https://lipai.github.io/scripts/ml_scripts/outcar2xyz.html

Parameters:

  • path_to_vasp_static_calcs (list.) – List of VASP static calculation directories.

  • config_types (list[str] or None) – list of config_types.

  • data_types (list[str] or None) – track the data type (phonon or random).

  • regularization (float) – regularization value for the atom-wise force components.

  • f_min (float) – minimal force cutoff value for atom-wise regularization.

  • atom_wise_regularization (bool) – for including atom-wise regularization.

Return type:

None