atomate2.common.jobs.defectΒΆ

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