def test8(self): generator = \ GrapheneGenerator.from_conventional_cell(armchair_edge_length=2, zigzag_edge_length=2, nlayers=3) generator.save(fname='2nmx2nm_3layer_conventional_cell_graphene.data') self.tmpdata.append(generator.fname)
def test3(self): generator = \ GrapheneGenerator.from_conventional_cell(armchair_edge_length=2, zigzag_edge_length=2) generator.atoms.update_attrs() # generator.save(deepcopy=False) generator.save(fname='2nmx2nm_1layer_conventional_cell_graphene-2.xyz', deepcopy=False) self.tmpdata.append(generator.fname)