generateDefectsConfigurations¶
- generateDefectsConfigurations(defects, host_configuration, supercell_repetitions=(1, 1, 1), use_ghost=None)¶
Utility function to get the configurations associated with the defects. For use with the store framework.
- Parameters:
defects (
Defects) – The Defects object.host_configuration (
BulkConfiguration) – The host configuration.supercell_repetitions (sequence (size 3) of int) – The number of repetitions of the reference bulk unit cell along the (a, b, c) directions.
use_ghost (bool) – Whether to use a ghost atom at the vacancy defect site (not referenced for other types of defects).
- Returns:
A table of defect configurations.
- Return type:
Notes¶
The generateDefectsConfigurations is a utility method that converts a Defects
object to a table of defect configurations. The table has one column containing the configurations.
A host BulkConfiguration must be supplied from which the defects are generated.
Optionally, supercell repetitions may be given. Ghost atoms can be added to vacancy defects by
setting the use_ghost argument to True.