atomate2.vasp.schemas.defect

Schemas for defect documents.

Functions

find_entry_with_dir_name	Find the entry with the given dir_name.
get_dQ	Calculate dQ from the initial and final structures.
sort_pos_dist	Sort a list defined when we can only compute a positive-definite distance.

Classes

CCDDocument	Configuration-coordinate definition of configuration-coordinate diagram.
FiniteDifferenceDocument	Collection of computed wavefunction overlap objects.