get_supercell_from_prv_calc

atomate2.common.jobs.defect.get_supercell_from_prv_calc(uc_structure, prv_calc_dir, sc_entry_and_locpot_from_prv, sc_mat_ref=None)[source]

Get the supercell from the previous calculation.

Parse the previous calculation directory to obtain the supercell transformation.

Parameters:

  • uc_structure (Structure) – The unit cell structure of the bulk material.

  • prv_calc_dir (Path) – The directory of the previous calculation.

  • sc_mat (NDArray) – The supercell matrix. If not None, use this to validate the extracted supercell.

  • sc_entry_and_locpot_from_prv (Callable) – Function to get the supercell ComputedStructureEntry and Locpot from the previous calculation.

  • sc_mat_ref (NDArray | None)

Returns:

Output containing the supercell transformation and the dir_name

Return type:

Response