Fixed the issue with repeating information added to backend.

parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py

@@ -10,7 +10,7 @@ LOGGER = logging.getLogger("nomad")
 
 #===============================================================================
 class NWChemMainParser(MainHierarchicalParser):
-    """The main parser class that is called for all run types. Parses the CPMD
+    """The main parser class that is called for all run types. Parses the NWChem
     output file.
     """
     def __init__(self, file_path, parser_context):
@@ -22,6 +22,8 @@ class NWChemMainParser(MainHierarchicalParser):
         self.frame_sequence_local_frames_ref = []
         self.method_index = None
         self.system_index = None
+        self.electronic_structure_method = None
+        self.save_method = False
 
         #=======================================================================
         # Cache levels
@@ -239,7 +241,10 @@ class NWChemMainParser(MainHierarchicalParser):
         backend.addValue("single_configuration_calculation_to_system_ref", self.system_index)
 
     def onClose_x_nwchem_section_dft(self, backend, gIndex, section):
-        backend.addValue("electronic_structure_method", "DFT")
+        self.electronic_structure_method = "DFT"
+
+    def onClose_section_method(self, backend, gIndex, section):
+        backend.addValue("electronic_structure_method", self.electronic_structure_method)
 
     def onClose_x_nwchem_section_geo_opt_task(self, backend, gIndex, section):
         steps = section["x_nwchem_section_geo_opt_step"]
@@ -268,6 +273,7 @@ class NWChemMainParser(MainHierarchicalParser):
     # onOpen triggers
     def onOpen_section_method(self, backend, gIndex, section):
         self.method_index = gIndex
+        self.save_method = True
 
     #=======================================================================
     # adHoc
@@ -343,12 +349,24 @@ class NWChemMainParser(MainHierarchicalParser):
             section.add_latest_value("x_nwchem_dft_energy_total", "energy_total")
             section.add_latest_value("x_nwchem_dft_energy_X", "energy_X")
             section.add_latest_value("x_nwchem_dft_energy_C", "energy_C")
-            section.add_latest_value("x_nwchem_dft_spin_multiplicity", "spin_target_multiplicity")
+            # section.add_latest_value("x_nwchem_dft_spin_multiplicity", "spin_target_multiplicity")
             section.add_latest_value("x_nwchem_dft_number_of_atoms", "number_of_atoms")
+            # section.add_latest_value("x_nwchem_dft_total_charge", "total_charge")
+            # section.add_latest_value("x_nwchem_dft_max_iteration", "scf_max_iteration")
+            # section.add_latest_value("x_nwchem_dft_scf_threshold_energy_change", "scf_threshold_energy_change")
+            backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
+
+            # If a geo opt has just been started, save the general settings
+            if self.save_method:
+                section.add_latest_value("x_nwchem_dft_spin_multiplicity", "spin_target_multiplicity")
                 section.add_latest_value("x_nwchem_dft_total_charge", "total_charge")
                 section.add_latest_value("x_nwchem_dft_max_iteration", "scf_max_iteration")
                 section.add_latest_value("x_nwchem_dft_scf_threshold_energy_change", "scf_threshold_energy_change")
-            backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
+
+                self.save_method = False
+            # print(multiplicity)
+            # print(energy_total)
+
             self.n_scf_iterations = 0
         return wrapper
 
@@ -381,3 +399,8 @@ class NWChemMainParser(MainHierarchicalParser):
             backend.addArrayValues("frame_sequence_local_frames_ref", np.array(self.frame_sequence_local_frames_ref))
             self.frame_sequence_local_frames_ref = []
         return wrapper
+
+    def save_method(self):
+        def wrapper(backend, gIndex, section):
+            self.save_method = True
+        return wrapper

test/unittests/nwchem_6.6/run_tests.py

@@ -138,7 +138,7 @@ class TestDFTEnergy(unittest.TestCase):
         result = self.results["number_of_scf_iterations"]
         self.assertEqual(result, 6)
 
-    def test_target_multiplicity(self):
+    def test_spin_target_multiplicity(self):
         multiplicity = self.results["spin_target_multiplicity"]
         self.assertEqual(multiplicity, 1)
 
@@ -146,9 +146,9 @@ class TestDFTEnergy(unittest.TestCase):
         result = self.results["single_configuration_to_calculation_method_ref"]
         self.assertEqual(result, 0)
 
-    # def test_single_configuration_calculation_to_system_description_ref(self):
-        # result = self.results["single_configuration_calculation_to_system_ref"]
-        # self.assertEqual(result, 0)
+    def test_single_configuration_calculation_to_system_description_ref(self):
+        result = self.results["single_configuration_calculation_to_system_ref"]
+        self.assertEqual(result, 0)
 
     # def test_single_configuration_calculation_converged(self):
         # result = self.results["single_configuration_calculation_converged"]
@@ -260,7 +260,8 @@ class TestDFTGeoOpt(unittest.TestCase):
         self.assertEqual(n_frames, 4)
 
         # Potential energy
-        pot_ener = sequence["frame_sequence_potential_energy"][0]
+        pot_ener = sequence["frame_sequence_potential_energy"]
+        # print(pot_ener)
         expected_pot_ener = convert_unit(
             np.array([
                 -76.42941861,
@@ -1053,9 +1054,9 @@ class TestDFTGeoOpt(unittest.TestCase):
 #===============================================================================
 if __name__ == '__main__':
     suites = []
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTEnergy))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTEnergy))
     suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTForce))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTGeoOpt))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTGeoOpt))
 
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
     # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))