def test_Atoms__getattr__(): """Tests the mothed Atoms.__getattr__ """ from matdb.atoms import Atoms at1 = Atoms("Co3W2V3",positions=[[0,0,0],[0.25,0.25,0.25],[0.5,0.5,0],[1.75,1.75,1.25], [1.5,1,1.5],[2.75,2.25,2.75],[2,2.5,2.5],[2.25,2.75,2.75]], cell=[5.43,5.43,5.43],info={"params":{"vasp_energy": 1234}, "properties":{}}) assert at1.__getattr__("params") == {"vasp_energy": 1234} assert at1.__getattr__("properties") == {} assert np.allclose(at1.__getattr__("cell"), [[5.43, 0. , 0. ], [0. , 5.43, 0. ], [0. , 0. , 5.43]]) assert np.allclose(at1.__getattr__("positions"), [[0,0,0],[0.25,0.25,0.25],[0.5,0.5,0],[1.75,1.75,1.25], [1.5,1,1.5],[2.75,2.25,2.75],[2,2.5,2.5],[2.25,2.75,2.75]]) at2 = Atoms("Co3W2V3", cell=[5.43,5.43,5.43]) del at2.__dict__["info"] assert not hasattr(at2,"info") assert np.allclose(at2.__getattr__("cell"), [[5.43, 0. , 0. ], [0. , 5.43, 0. ], [0. , 0. , 5.43]])
def test_Atoms__setattr__(): """Tests the mothed Atoms.__setattr__ """ from matdb.atoms import Atoms at1 = Atoms("Co3W2V3") at1.__setattr__("params", {"vasp_energy": 1234}) at1.__setattr__("properties", {"rank": 21}) at1.__setattr__("cell", [[5.43, 0. , 0. ], [0. , 5.43, 0. ], [0. , 0. , 5.43]]) at1.__setattr__("positions", [[0,0,0],[0.25,0.25,0.25],[0.5,0.5,0],[1.75,1.75,1.25], [1.5,1,1.5],[2.75,2.25,2.75],[2,2.5,2.5],[2.25,2.75,2.75]]) assert at1.__getattr__("params") == {"vasp_energy": 1234} assert at1.__getattr__("properties") == {"rank": 21} assert np.allclose(at1.__getattr__("cell"), [[5.43, 0. , 0. ], [0. , 5.43, 0. ], [0. , 0. , 5.43]]) assert np.allclose(at1.__getattr__("positions"), [[0,0,0],[0.25,0.25,0.25],[0.5,0.5,0],[1.75,1.75,1.25], [1.5,1,1.5],[2.75,2.25,2.75],[2,2.5,2.5],[2.25,2.75,2.75]]) at1.__setattr__("rank", 22) assert at1.__getattr__("rank") == 22 at1.__setattr__("vasp_energy", 4321) assert at1.__getattr__("vasp_energy") == 4321