def test_filter(self): s = self.get_structure("Li10GeP2S12") sf = SpecieProximityFilter({"Li": 1}) self.assertTrue(sf.test(s)) sf = SpecieProximityFilter({"Li": 2}) self.assertFalse(sf.test(s)) sf = SpecieProximityFilter({"P": 1}) self.assertTrue(sf.test(s)) sf = SpecieProximityFilter({"P": 5}) self.assertFalse(sf.test(s))
def test_filter(self): filename = os.path.join(test_dir, "Li10GeP2S12.cif") p = CifParser(filename) s = p.get_structures()[0] sf = SpecieProximityFilter({"Li": 1}) self.assertTrue(sf.test(s)) sf = SpecieProximityFilter({"Li": 2}) self.assertFalse(sf.test(s)) sf = SpecieProximityFilter({"P": 1}) self.assertTrue(sf.test(s)) sf = SpecieProximityFilter({"P": 5}) self.assertFalse(sf.test(s))
def test_filter(self): s = self.get_structure("Li10GeP2S12") sf = SpecieProximityFilter({"Li": 1}) self.assertTrue(sf.test(s)) sf = SpecieProximityFilter({"Li": 2}) self.assertFalse(sf.test(s)) sf = SpecieProximityFilter({"P": 1}) self.assertTrue(sf.test(s)) sf = SpecieProximityFilter({"P": 5}) self.assertFalse(sf.test(s))
def test_to_from_dict(self): sf = SpecieProximityFilter({"Li": 1}) d = sf.as_dict() self.assertIsInstance(SpecieProximityFilter.from_dict(d), SpecieProximityFilter)
def test_to_from_dict(self): sf = SpecieProximityFilter({"Li": 1}) d = sf.as_dict() self.assertIsInstance(SpecieProximityFilter.from_dict(d), SpecieProximityFilter)
def test_filter(self): filename = os.path.join(test_dir, "Li10GeP2S12.cif") p = CifParser(filename) s = p.get_structures()[0] sf = SpecieProximityFilter({"Li": 1}) self.assertTrue(sf.test(s)) sf = SpecieProximityFilter({"Li": 2}) self.assertFalse(sf.test(s)) sf = SpecieProximityFilter({"P": 1}) self.assertTrue(sf.test(s)) sf = SpecieProximityFilter({"P": 5}) self.assertFalse(sf.test(s))