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.