Source code for pymatgen.transformations.defect_transformations

# coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.

This module defines classes for point defect transformations on structures

from pymatgen.transformations.transformation_abc import AbstractTransformation

__author__ = "Danny Broberg, Shyam Dwaraknath"
__copyright__ = "Copyright 2018, The Materials Project"
__version__ = "1.0"
__maintainer__ = "Shyam Dwaraknath"
__email__ = ""
__status__ = "Development"
__date__ = "Mar 15, 2018"

[docs]class DefectTransformation(AbstractTransformation): """ Generates Defect structures based on pymatgen Defect Core classes """ def __init__(self, scaling_matrix, defect): """ :param scaling_matrix: Supercell scaling matrix :param defect: Defect pymatgen object NOTE: defect.bulk_structure should be same as provided structure in the apply_transformation step """ self.scaling_matrix = scaling_matrix self.defect = defect
[docs] def apply_transformation(self, structure): """ :param structure: (bulk structure to be scaled up - typically conventional unit cell) :return: defect_structure, with charge applied """ if structure != self.defect.bulk_structure: raise ValueError("Defect bulk_structure is not the same as input structure.") def_structure = self.defect.generate_defect_structure(self.scaling_matrix) return def_structure
def __str__(self): inp_args = ["Supercell scaling matrix = {}".format(self.scaling_matrix), "Defect = {}".format(self.defect)] return "Defect Transformation : " + ", ".join(inp_args) def __repr__(self): return self.__str__() @property def inverse(self): """ Not implemented """ raise NotImplementedError() @property def is_one_to_many(self): """ Returns: False """ return False