CastepMagresMaker

CastepMagresMaker#

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

Bases: BaseCastepMaker

Maker to create CASTEP magres (NMR prediction) jobs.

This class creates NMR predictions using CASTEP

Parameters:

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

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

  • jobprefix (str) – The prefix that precedes the jobname.

  • pspot (str | None)

make(structure)[source]#

Run a CASTEP magres (NMR) calculation and parse the .magres output.

Parameters:

structure (Structure) – A pymatgen structure object.

Returns:

Task document with the magnetic shielding and EFG tensors added.

Tensors follow output.structure’s atom order, which can be different from the input order since CASTEP rearranges it.

Return type:

TaskDoc