Python SpecieProximityFilter示例

示例#1

文件： test_filters.py 项目： anhhv/pymatgen

 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))

示例#2

文件： test_filters.py 项目： qimin/pymatgen

 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))

示例#3

文件： test_filters.py 项目： squiton/pymatgen

 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))

示例#4

文件： test_filters.py 项目： squiton/pymatgen

 def test_to_from_dict(self):
     sf = SpecieProximityFilter({"Li": 1})
     d = sf.as_dict()
     self.assertIsInstance(SpecieProximityFilter.from_dict(d),
                           SpecieProximityFilter)

示例#5

文件： test_filters.py 项目： anhhv/pymatgen

 def test_to_from_dict(self):
     sf = SpecieProximityFilter({"Li": 1})
     d = sf.as_dict()
     self.assertIsInstance(SpecieProximityFilter.from_dict(d),
                           SpecieProximityFilter)

示例#6

 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))