MP24DoubleRelaxStaticMaker¶

class atomate2.vasp.flows.mp.MP24DoubleRelaxStaticMaker(name='MP24 r2SCAN workflow', relax_maker=<factory>, static_maker=<factory>, clean_files=('WAVECAR', ))[source]¶

Bases: Maker

MP24 workflow to relax a structure with r2SCAN.

Optionally, files can be automatically cleaned following completion of the workflow. By default, WAVECAR files are removed.

Parameters:

name (str) – Name of the flows produced by this maker.
relax_maker (.BaseVaspMaker) – Maker to generate the relaxation.
static_maker (.BaseVaspMaker) – Maker to generate the static calculation before the relaxation.
clean_files (Sequence of str or None) – If a list of strings, names of files to remove following the workflow. By default, this removes the WAVECAR files (gzipped or not).

make(structure, prev_dir=None)[source]¶

Relax a structure with r2SCAN.

Parameters:

structure (.Structure) – A pymatgen structure object.
prev_dir (str or Path or None) – A previous VASP calculation directory to copy output files from.

Returns:

A flow containing the MP relaxation workflow.

Return type:

Flow