BaseCastepMaker

class autoplex.misc.castep.jobs.BaseCastepMaker(name='castep_job', input_set_generator=<factory>, pspot=None)

Bases: Maker

Base CASTEP job maker.

Parameters:

• name (str) – The job name.

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

• pspot (str | None) – Path to store pseudopotentials.

make(structure)

Run a CASTEP calculation.

Parameters:

structure (Structure) – A pymatgen structure object.

Returns:

output

Return type:

dict