def test_get_df(self): data_file = os.path.join(tests_dir, "cNa3PS4_pda.json") data = json.load(open(data_file, "r")) obj = DiffusionAnalyzer.from_dict(data) structure_list = [] for i, s in enumerate(obj.get_drift_corrected_structures()): structure_list.append(s) if i == 9: break eva = EvolutionAnalyzer(structure_list, rmax=10, step=1, time_step=2) rdf = eva.get_df(EvolutionAnalyzer.rdf, pair=("Na", "Na")) atom_dist = eva.get_df(EvolutionAnalyzer.atom_dist, specie="Na", direction="c") check = np.shape(rdf) == (10, 101) and np.shape(atom_dist) == (10, 101) and eva.pairs[0] == ("Na", "Na") self.assertTrue(check) self.assertAlmostEqual(max(np.array(rdf)[0]), 1.82363640047, 4)
def test_get_df(self): # Parse the DiffusionAnalyzer object from json file directly obj = loadfn(os.path.join(tests_dir, "cNa3PS4_pda.json")) structure_list = [] for i, s in enumerate(obj.get_drift_corrected_structures()): structure_list.append(s) if i == 9: break eva = EvolutionAnalyzer(structure_list, rmax=10, step=1, time_step=2) rdf = eva.get_df(EvolutionAnalyzer.rdf, pair=("Na", "Na")) atom_dist = eva.get_df(EvolutionAnalyzer.atom_dist, specie="Na", direction="c") check = np.shape(rdf) == (10, 101) and np.shape(atom_dist) == ( 10, 101) and ("Na", "Na") in eva.pairs self.assertTrue(check) self.assertAlmostEqual(max(np.array(rdf)[0]), 1.772465, 4)