atomate2.vasp.jobs.defect#

Jobs for defect calculations.

Functions

calculate_finite_diff

Run a post-processing VASP job for the finite difference overlap.

get_ccd_documents

Get the configuration coordinate diagram from the task documents.

spawn_energy_curve_calcs

Compute the total energy curve from a reference to distorted structure.

Classes

CCDInput

Document model to help construct CCDDocument.