jarvis.analysis.defects.vacancy =============================== .. py:module:: jarvis.analysis.defects.vacancy .. autoapi-nested-parse:: Modules for making point-defect vacancies. Classes ------- .. autoapisummary:: jarvis.analysis.defects.vacancy.Vacancy Functions --------- .. autoapisummary:: jarvis.analysis.defects.vacancy.generate_random_defects Module Contents --------------- .. py:class:: Vacancy(atoms=None, defect_structure=None, defect_index=None, wyckoff_multiplicity=None, symbol=None) Bases: :py:obj:`object` Obtain vacancy defects in Atoms class using Wyckoff data. .. py:attribute:: _atoms :value: None .. py:attribute:: _defect_index :value: None .. py:attribute:: _defect_structure :value: None .. py:attribute:: _wyckoff_multiplicity :value: None .. py:attribute:: _symbol :value: None .. py:method:: from_dict(d={}) :classmethod: Load from a dictionary. .. py:method:: generate_defects(enforce_c_size=10.0, on_conventional_cell=False, extend=1, using_wyckoffs=True) Provide function to generate defects. .. py:method:: to_dict() Convert to a dictionary. .. py:method:: __repr__(indent=2) Representation of the class as dict. .. py:function:: generate_random_defects(n_vacs=10, atoms=None, element=None, seed=123) Generate random defects for an element.