atomate2.common.jobs.defect

Jobs for defect calculations.

Functions

bulk_supercell_calculation	Bulk Supercell calculation.
check_charge_state	Check that the charge state of a defect calculation is correct.
get_ccd_documents	Get the configuration coordinate diagram from the task documents.
get_charged_structures	Add charges to a structure.
get_defect_entry	Get a defect entry from a defect calculation and a bulk calculation.
get_supercell_from_prv_calc	Get the supercell from the previous calculation.
spawn_defect_q_jobs	Perform charge defect supercell calculations.
spawn_energy_curve_calcs	Compute the total energy curve from a reference to distorted structure.

Classes

CCDInput	Document model to help construct CCDDocument.
TYPE_CHECKING	bool(x) -> bool