fake_run_vasp

atomate2.utils.testing.vasp.fake_run_vasp(ref_path, incar_settings=None, incar_exclude=None, check_inputs=_VFILES, clear_inputs=True)[source]

Emulate running VASP and validate VASP input files.

Parameters:

  • ref_path (Path) – Path to reference directory with VASP input files in the folder named ‘inputs’ and output files in the folder named ‘outputs’.

  • incar_settings (Sequence[str] | None) – A list of INCAR settings to check. Defaults to None which checks all settings. Empty list or tuple means no settings will be checked.

  • incar_exclude (Sequence[str] | None) – A list of INCAR settings to exclude from checking. Defaults to None, meaning no settings will be excluded.

  • check_inputs (Sequence[Literal['incar', 'kpoints', 'poscar', 'potcar']]) – A list of vasp input files to check. Supported options are “incar”, “kpoints”, “poscar”, “potcar”, “wavecar”.

  • clear_inputs (bool) – Whether to clear input files before copying in the reference VASP outputs.

Return type:

None