CHGNetVaspRelaxMaker¶

class atomate2.forcefields.flows.relax.CHGNetVaspRelaxMaker(name='MLFF.CHGNet relax followed by a VASP relax', chgnet_maker=<factory>, vasp_maker=<factory>)[source]¶

Bases: Maker

Maker to (pre)relax a structure using CHGNet and then run VASP.

Parameters:

name (str) – Name of the flow produced by this maker.
chgnet_maker (.ForceFieldRelaxMaker) – Maker to generate a CHGNet relaxation job.
vasp_maker (.BaseVaspMaker) – Maker to generate a VASP relaxation job.

make(structure)[source]¶

Create a flow with a CHGNet (pre)relaxation followed by a VASP relaxation.

Parameters:: structure (.Structure) – A pymatgen structure.
Returns:: A flow containing a CHGNet relaxation followed by a VASP relaxation
Return type:: Flow