diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py index 6a2a4db3127ea0f3a7362184c2c326342071dd97..cdbe11958c42e466fdfd6c72d21031f0f1405a93 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py @@ -78,7 +78,7 @@ class CommonMatcher(object): otherMetaInfo=["XC_functional", "self_interaction_correction_method"], forwardMatch=True, subMatchers=[ - SM( " DFT\| Multiplicity\s+(?P<target_multiplicity>{})".format(self.regex_i)), + SM( " DFT\| Multiplicity\s+(?P<spin_target_multiplicity>{})".format(self.regex_i)), SM( " DFT\| Charge\s+(?P<total_charge>{})".format(self.regex_i)), SM( " DFT\| Self-interaction correction \(SIC\)\s+(?P<self_interaction_correction_method>[^\n]+)"), ] diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py index 0fde03545c0a7bbdf656a9fa0943fdcb873f6cee..3fb7a3aeca9f3e79da8b2a7689d70185e93d24d5 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py @@ -136,7 +136,7 @@ class CP2KSinglePointParser(MainHierarchicalParser): # Write the references to section_method and section_system backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index) - backend.addValue('single_configuration_calculation_to_system_description_ref', self.section_system_index) + backend.addValue('single_configuration_calculation_to_system_ref', self.section_system_index) #=========================================================================== # adHoc functions. Primarily these diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py index 9d3c37ce9dae20cf04cbf9a40770c9fbc8d17961..d3d5a37cda31e545efb00c633d68b9e92ba3f732 100644 --- a/test/unittests/cp2k_2.6.2/run_tests.py +++ b/test/unittests/cp2k_2.6.2/run_tests.py @@ -297,7 +297,7 @@ class TestEnergyForce(unittest.TestCase): self.assertTrue(np.array_equal(atomic_forces, expected_result)) def test_atom_label(self): - atom_labels = self.results["atom_label"] + atom_labels = self.results["atom_labels"] expected_labels = np.array(8*["Si"]) self.assertTrue(np.array_equal(atom_labels, expected_labels)) @@ -315,7 +315,7 @@ class TestEnergyForce(unittest.TestCase): self.assertEqual(n_atoms, 8) def test_atom_position(self): - atom_position = self.results["atom_position"] + atom_position = self.results["atom_positions"] expected_position = convert_unit(np.array([4.073023, 4.073023, 1.357674]), "angstrom") self.assertTrue(np.array_equal(atom_position[-1, :], expected_position)) @@ -345,7 +345,7 @@ class TestEnergyForce(unittest.TestCase): self.assertEqual(coordinate_filename, expected_coordinate) def test_target_multiplicity(self): - multiplicity = self.results["target_multiplicity"] + multiplicity = self.results["spin_target_multiplicity"] self.assertEqual(multiplicity, 1) def test_total_charge(self): @@ -357,7 +357,7 @@ class TestEnergyForce(unittest.TestCase): self.assertTrue(result) def test_scf_dft_number_of_iterations(self): - result = self.results["scf_dft_number_of_iterations"] + result = self.results["number_of_scf_iterations"] self.assertEqual(result, 10) def test_single_configuration_to_calculation_method_ref(self): @@ -365,7 +365,7 @@ class TestEnergyForce(unittest.TestCase): self.assertEqual(result, 0) def test_single_configuration_calculation_to_system_description_ref(self): - result = self.results["single_configuration_calculation_to_system_description_ref"] + result = self.results["single_configuration_calculation_to_system_ref"] self.assertEqual(result, 0) def test_stress_tensor(self):