def test_structure2dict(self, phase_list): structure = phase_list[0].structure structure_dict = structure2dict(structure) this_dict = {"hello": "there"} this_dict = structure2dict(structure, this_dict) this_dict.pop("hello") lattice1 = structure_dict["lattice"] lattice2 = this_dict["lattice"] assert np.allclose(lattice1["abcABG"], lattice2["abcABG"]) assert np.allclose(lattice1["baserot"], lattice2["baserot"]) assert_dictionaries_are_equal(structure_dict["atoms"], this_dict["atoms"])
def test_dict2structure(self, phase_list): structure1 = phase_list[0].structure structure2 = dict2structure(structure2dict(structure1)) lattice1 = structure1.lattice lattice2 = structure2.lattice assert lattice1.abcABG() == lattice2.abcABG() assert np.allclose(lattice1.baserot, lattice2.baserot) assert str(structure1.element) == str(structure2.element) assert np.allclose(structure1.xyz, structure2.xyz)