Exemplos de MinimumDistanceNNAll em Python

Exemplo n.º 1

Arquivo: test_local_env.py Projeto: satori555/megnet

 def setUpClass(cls):
     cls.structure = Structure.from_file(
         os.path.join(MODULE_DIR, "cifs", "BaTiO3_mp-2998_computed.cif"))
     cls.molecule = Molecule(["C", "O", "O"],
                             [[0, 0, 0], [-1, 0, 0], [1, 0, 0]])
     cls.mall = MinimumDistanceNNAll(4)
     cls.aapair = AllAtomPairs()

Exemplo n.º 2

    def test_serialization(self):
        mall = MinimumDistanceNNAll(4)
        config = serialize(mall)
        self.assertDictEqual(
            config, {"@module": "megnet.data.local_env", "@class": "MinimumDistanceNNAll", "cutoff": 4}
        )
        self.assertTrue(serialize(None) is None)

        mall2 = deserialize(config)
        self.assertTrue(isinstance(mall2, MinimumDistanceNNAll))
        self.assertTrue(mall2.cutoff == 4)

Exemplo n.º 3

    def test_serialization(self):
        mall = MinimumDistanceNNAll(4)
        config = serialize(mall)
        self.assertDictEqual(
            config, {
                '@module': 'megnet.data.local_env',
                '@class': 'MinimumDistanceNNAll',
                'cutoff': 4
            })
        self.assertTrue(serialize(None) is None)

        mall2 = deserialize(config)
        self.assertTrue(isinstance(mall2, MinimumDistanceNNAll))
        self.assertTrue(mall2.cutoff == 4)