jarvis.analysis.defects.vacancy

Modules for making point-defect vacancies.

Module Contents

Classes

Vacancy

Obtain vacancy defects in Atoms class using Wyckoff data.

Functions

generate_random_defects(n_vacs=10, atoms=None, element=None, seed=123)

Generate random defects for an element.

class jarvis.analysis.defects.vacancy.Vacancy(atoms=None, defect_structure=None, defect_index=None, wyckoff_multiplicity=None, symbol=None)[source]

Bases: object

Obtain vacancy defects in Atoms class using Wyckoff data.

classmethod from_dict(self, d={})[source]

Load from a dictionary.

generate_defects(self, enforce_c_size=10.0, on_conventional_cell=False, extend=1, using_wyckoffs=True)[source]

Provide function to generate defects.

to_dict(self)[source]

Convert to a dictionary.

__repr__(self, indent=2)[source]

Representation of the class as dict.

jarvis.analysis.defects.vacancy.generate_random_defects(n_vacs=10, atoms=None, element=None, seed=123)[source]

Generate random defects for an element.