ConfigurationCoordinateMaker#
- class atomate2.common.flows.defect.ConfigurationCoordinateMaker(relax_maker, static_maker, name='config. coordinate', distortions=(-1, -0.15, -0.1, -0.05, 0, 0.05, 0.1, 0.15, 1))[source]#
Bases:
Maker
Maker to generate a configuration coordinate diagram.
- Parameters:
name (str) – The name of the flow created by this maker.
relax_maker (Maker) – A maker to perform a atomic-position-only relaxation on the defect charge states.
static_maker (Maker) – A maker to perform the single-shot static calculation of the distorted structures.
distortions (tuple[float, ...]) – The distortions, as a fraction of ΔQ, to use in the calculation of the configuration coordinate diagram.