diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py index 835d80e9a1d6781ac710e50c99840d627a837f3a..bb0a2efc206e7f020323f6a537a371961f820836 100644 --- a/test/unittests/cp2k_2.6.2/run_tests.py +++ b/test/unittests/cp2k_2.6.2/run_tests.py @@ -282,19 +282,19 @@ class TestEnergyForce(unittest.TestCase): section_basis_set = self.results["section_basis_set"][0] # Basis name - name = section_basis_set["basis_set_name"][0] + name = section_basis_set["basis_set_name"] self.assertEqual(name, "DZVP-GTH-PADE_PW_150.0") # Basis kind - kind = section_basis_set["basis_set_kind"][0] + kind = section_basis_set["basis_set_kind"] self.assertEqual(kind, "wavefunction") # Cell dependent basis mapping - cell_basis_mapping = section_basis_set["mapping_section_basis_set_cell_dependent"][0] + cell_basis_mapping = section_basis_set["mapping_section_basis_set_cell_dependent"] self.assertEqual(cell_basis_mapping, 0) # # Atom centered basis mapping - atom_basis_mapping = section_basis_set["mapping_section_basis_set_atom_centered"][0] + atom_basis_mapping = section_basis_set["mapping_section_basis_set_atom_centered"] self.assertTrue(np.array_equal(atom_basis_mapping, np.array(8*[0]))) def test_scf_threshold_energy_change(self): @@ -404,26 +404,26 @@ class TestEnergyForce(unittest.TestCase): def test_section_basis_set_atom_centered(self): basis = self.results["section_basis_set_atom_centered"][0] - name = basis["basis_set_atom_centered_short_name"][0] - number = basis["basis_set_atom_number"][0] + name = basis["basis_set_atom_centered_short_name"] + number = basis["basis_set_atom_number"] self.assertEquals(name, "DZVP-GTH-PADE") self.assertEquals(number, 14) def test_section_basis_set_cell_dependent(self): basis = self.results["section_basis_set_cell_dependent"][0] - cutoff = basis["basis_set_planewave_cutoff"][0] + cutoff = basis["basis_set_planewave_cutoff"] self.assertEquals(cutoff, convert_unit(300.0, "hartree")) def test_section_method_atom_kind(self): kind = self.results["section_method_atom_kind"][0] - self.assertEqual(kind["method_atom_kind_atom_number"][0], 14) - self.assertEqual(kind["method_atom_kind_label"][0], "Si") + self.assertEqual(kind["method_atom_kind_atom_number"], 14) + self.assertEqual(kind["method_atom_kind_label"], "Si") def test_section_method_basis_set(self): kind = self.results["section_method_basis_set"][0] - self.assertEqual(kind["method_basis_set_kind"][0], "wavefunction") - self.assertEqual(kind["number_of_basis_sets_atom_centered"][0], 1) - self.assertTrue(np.array_equal(kind["mapping_section_method_basis_set_atom_centered"][0], np.array([[0,0]]))) + self.assertEqual(kind["method_basis_set_kind"], "wavefunction") + self.assertEqual(kind["number_of_basis_sets_atom_centered"], 1) + self.assertTrue(np.array_equal(kind["mapping_section_method_basis_set_atom_centered"], np.array([[0,0]]))) def test_single_configuration_calculation_converged(self): result = self.results["single_configuration_calculation_converged"] @@ -677,14 +677,14 @@ class TestGeoOptTrajectory(unittest.TestCase): i_conf = 0 for calc in single_conf.values(): - system_index = calc["single_configuration_calculation_to_system_ref"][0] + system_index = calc["single_configuration_calculation_to_system_ref"] system = systems[system_index] pos = system["atom_positions"] if i_conf == 0 or i_conf == 2 or i_conf == 4: self.assertEqual(pos, None) else: - pos = system["atom_positions"][0] + pos = system["atom_positions"] if i_conf == 1: expected_pos = convert_unit( np.array([