Python IMolecule.from_dict Examples

Example #1

File: test_structure.py Project: richardtran415/pymatgen

 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)

Example #2

 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)

Example #3

File: test_structure.py Project: leicheng/pymatgen

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

Example #4

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