BandStructureMaker

class atomate2.cp2k.flows.core.BandStructureMaker(name='band structure', bandstructure_type='both', static_maker=<factory>, bs_maker=<factory>)[source]

Bases: Maker

Maker to generate Cp2k band structures.

This is a static calculation followed by two non-self-consistent field calculations, one uniform and one line mode.

Parameters:

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

  • bandstructure_type (str) – The type of band structure to generate. Options are “line”, “uniform” or “both”.

  • static_maker (.BaseCp2kMaker) – The maker to use for the static calculation.

  • bs_maker (.BaseCp2kMaker) – The maker to use for the non-self-consistent field calculations.

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