def test_to_from_dict(self):
     d = self.mol.to_dict
     mol2 = IMolecule.from_dict(d)
     self.assertEqual(type(mol2), IMolecule)
     propertied_mol = Molecule(
         ["C", "H", "H", "H", "H"], self.coords, charge=1, site_properties={"magmom": [0.5, -0.5, 1, 2, 3]}
     )
     d = propertied_mol.to_dict
     self.assertEqual(d["sites"][0]["properties"]["magmom"], 0.5)
     mol = Molecule.from_dict(d)
     self.assertEqual(propertied_mol, mol)
     self.assertEqual(mol[0].magmom, 0.5)
     self.assertEqual(mol.formula, "H4 C1")
     self.assertEqual(mol.charge, 1)

    def test_to_from_file_string(self):
        for fmt in ["xyz", "json", "g03", "yaml"]:
            s = self.mol.to(fmt=fmt)
            self.assertIsNotNone(s)
            m = IMolecule.from_str(s, fmt=fmt)
            self.assertEqual(m, self.mol)
            self.assertIsInstance(m, IMolecule)

        self.mol.to(filename="CH4_testing.xyz")
        self.assertTrue(os.path.exists("CH4_testing.xyz"))
        os.remove("CH4_testing.xyz")
        self.mol.to(filename="CH4_testing.yaml")
        self.assertTrue(os.path.exists("CH4_testing.yaml"))
        mol = Molecule.from_file("CH4_testing.yaml")
        self.assertEqual(self.mol, mol)
        os.remove("CH4_testing.yaml")

 def test_get_centered_molecule(self):
     mol = IMolecule(["O"] * 2, [[0, 0, 0], [0, 0, 1.2]],
                     spin_multiplicity=3)
     centered = mol.get_centered_molecule()
     self.assertArrayAlmostEqual(centered.center_of_mass, [0, 0, 0])

 def test_to_from_dict(self):
     d = self.mol.to_dict
     mol2 = IMolecule.from_dict(d)
     self.assertEqual(type(mol2), IMolecule)