atomate2.vasp.flows.defect#

Flows used in the calculation of defect properties.

Functions

get_charged_structures

Add charges to a structure.

Classes

ConfigurationCoordinateMaker

Maker to generate a configuration coordinate diagram.

DEFAULT_DISTORTIONS

Built-in immutable sequence.

DEFECT_INCAR_SETTINGS

DEFECT_KPOINT_SETTINGS

NonRadiativeMaker

Maker to calculate non-radiative defect capture.