MVLGWBandStructureMaker

class atomate2.vasp.flows.mvl.MVLGWBandStructureMaker(name='MVL G0W0 band structure', static_maker=<factory>, nscf_maker=<factory>, gw_maker=<factory>)[source]

Bases: Maker

Maker to generate VASP band structures with Materials Virtual Lab GW setup.

Warning

This workflow is only compatible with the Materials Virtual Lab GW setup, and it may require additional benchmarks. Please use with caution.

Parameters:

  • name (str) – Name of the flows produced by this maker.

  • gw_maker (.BaseVaspMaker) – The maker to use for the GW calculation.

  • static_maker (BaseVaspMaker)

  • nscf_maker (BaseVaspMaker)

make(structure, prev_dir=None)[source]

Create a band structure flow.

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 band structure flow.

Return type:

Flow