autoplex.misc.castep.utils

Utils for CASTEP.

Classes

CASTEP_INPUT_FILES	Built-in mutable sequence.
CASTEP_OUTPUT_FILES	Built-in mutable sequence.
CastepInputGenerator	Base class for CASTEP input set generation.
CastepMagresSetGenerator	Class to generate CASTEP input sets for task: magres (NMR prediction).
CastepStaticSetGenerator	Class to generate CASTEP static (single-point) input sets.