def test_electronegativity(self): sm = StructureMatcher(ltol=0.2, stol=0.3, angle_tol=5) s1 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PAsO4S4.json")) s2 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PNO4Se4.json")) self.assertEqual(sm.get_best_electronegativity_anonymous_mapping(s1, s2), {Element('S'): Element('Se'), Element('As'): Element('N'), Element('Fe'): Element('Fe'), Element('Na'): Element('Na'), Element('P'): Element('P'), Element('O'): Element('O'),}) self.assertEqual(len(sm.get_all_anonymous_mappings(s1, s2)), 2) # test include_dist dists = {Element('N'): 0, Element('P'): 0.0010725064} for mapping, d in sm.get_all_anonymous_mappings(s1, s2, include_dist=True): self.assertAlmostEqual(dists[mapping[Element('As')]], d)
def test_electronegativity(self): sm = StructureMatcher(ltol=0.2, stol=0.3, angle_tol=5) s1 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PAsO4S4.json")) s2 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PNO4Se4.json")) self.assertEqual(sm.get_best_electronegativity_anonymous_mapping(s1, s2), {Element('S'): Element('Se'), Element('As'): Element('N'), Element('Fe'): Element('Fe'), Element('Na'): Element('Na'), Element('P'): Element('P'), Element('O'): Element('O'),}) self.assertEqual(len(sm.get_all_anonymous_mappings(s1, s2)), 2)
def test_electronegativity(self): sm = StructureMatcher(ltol=0.2, stol=0.3, angle_tol=5) s1 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PAsO4S4.json")) s2 = Structure.from_file(os.path.join(test_dir, "Na2Fe2PNO4Se4.json")) self.assertEqual( sm.get_best_electronegativity_anonymous_mapping(s1, s2), { Element("S"): Element("Se"), Element("As"): Element("N"), Element("Fe"): Element("Fe"), Element("Na"): Element("Na"), Element("P"): Element("P"), Element("O"): Element("O"), }, ) self.assertEqual(len(sm.get_all_anonymous_mappings(s1, s2)), 2)