CastepMagresFlowMaker

CastepMagresFlowMaker#

class autoplex.misc.castep.flows.CastepMagresFlowMaker(name='castep_magres_flow', magres_maker=<factory>)[source]#

Bases: Maker

Run CASTEP magres (NMR) calculations on a list of structures.

Parameters:

  • name (str) – Name of the flow

  • magres_maker (CastepMagresMaker) – Job maker for task: magres

make(structures)[source]#

Run a flow consisting of jobs for each structure in structures.

Parameters:

structures (list[Structure]) – List of structures.

Return type:

Flow with each job included.