Fixed changes coming from renamed metainfos.

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]+)"),
                     ]

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

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):