regtests.py 文件源码

def test_atoms_to_system(self):
        """Tests that an ASE Atoms is succesfully converted to a System object.
        """
        class NaClFactory(SimpleCubicFactory):
            "A factory for creating NaCl (B1, Rocksalt) lattices."

            bravais_basis = [[0, 0, 0], [0, 0, 0.5], [0, 0.5, 0], [0, 0.5, 0.5],
                            [0.5, 0, 0], [0.5, 0, 0.5], [0.5, 0.5, 0],
                            [0.5, 0.5, 0.5]]
            element_basis = (0, 1, 1, 0, 1, 0, 0, 1)

        nacl = NaClFactory()(symbol=["Na", "Cl"], latticeconstant=5.6402)
        system = System.from_atoms(nacl)

        self.assertTrue(np.array_equal(nacl.get_positions(), system.get_positions()))
        self.assertTrue(np.array_equal(nacl.get_initial_charges(), system.get_initial_charges()))
        self.assertTrue(np.array_equal(nacl.get_atomic_numbers(), system.get_atomic_numbers()))
        self.assertTrue(np.array_equal(nacl.get_chemical_symbols(), system.get_chemical_symbols()))
        self.assertTrue(np.array_equal(nacl.get_cell(), system.get_cell()))
        self.assertTrue(np.array_equal(nacl.get_pbc(), system.get_pbc()))
        self.assertTrue(np.array_equal(nacl.get_scaled_positions(), system.get_scaled_positions()))