CastepStaticMaker

CastepStaticMaker#

class autoplex.misc.castep.jobs.CastepStaticMaker(name='static', input_set_generator=<factory>, pspot=None)[source]#

Bases: BaseCastepMaker

Maker to create CASTEP static (single-point energy) jobs.

This class creates static energy calculations using CASTEP, similar to VASP StaticMaker in atomate2.

Parameters:

  • name (str) – The job name (default: “static”).

  • input_set_generator (CastepInputGenerator) – Generator used to create the CASTEP input set, including .param and .cell settings. (default: CastepStaticSetGenerator()).

  • pspot (str | None)