Пример #1
0
    def test_electronegativity(self):
        sm = StructureMatcher(ltol=0.2, stol=0.3, angle_tol=5)

        s1 = read_structure(os.path.join(test_dir, "Na2Fe2PAsO4S4.cif"))
        s2 = read_structure(os.path.join(test_dir, "Na2Fe2PNO4Se4.cif"))
        self.assertAlmostEqual(sm.fit_with_electronegativity(s1, s2),
                               {Composition('S'): Composition('Se'), Composition('As'): Composition('N')})