Migrated normalizers (EncyclopediaNormalizer, Normalizer) to primarily use...

Migrated normalizers (EncyclopediaNormalizer, Normalizer) to primarily use workflow information instead of frame sequences.

nomad/normalizing/encyclopedia/encyclopedia.py

@@ -47,6 +47,23 @@ class EncyclopediaNormalizer(Normalizer):
         calc_enums = Calculation.calculation_type.type
         calc_type = calc_enums.unavailable
 
+        # Primarily try to determine the calculation type from workflow
+        # information
+        try:
+            workflow = self.section_run.section_workflow
+            workflow_map = {
+                "molecular_dynamics": calc_enums.molecular_dynamics,
+                "geometry_optimization": calc_enums.geometry_optimization,
+                "phonon": calc_enums.phonon_calculation,
+            }
+            workflow_enum = workflow_map.get(workflow.workflow_type)
+            if workflow_enum is not None:
+                calc.calculation_type = calc_type
+                return calc_type
+        except Exception:
+            pass
+
+        # Fall back to old frame sequence data
         try:
             sccs = self.section_run.section_single_configuration_calculation
         except Exception:

nomad/normalizing/normalizer.py

@@ -93,22 +93,34 @@ class SystemBasedNormalizer(Normalizer, metaclass=ABCMeta):
         system = None
         scc = None
 
+        # Try to find workflow information and select the representative system
+        # based on it
+        workflow = self.section_run.section_workflow
+        if workflow:
+            try:
+                iscc = workflow.calculation_result_ref
+                system = scc.single_configuration_calculation_to_system_ref
+                if system is not None:
+                    scc = iscc
+            except Exception:
+                pass
         # Try to find a frame sequence, only first found is considered
-        try:
-            frame_seqs = self.section_run.section_frame_sequence
-            frame_seq = frame_seqs[0]
-            sec_sampling_method = frame_seq.frame_sequence_to_sampling_ref
-            sampling_method = sec_sampling_method.sampling_method
-            frames = frame_seq.frame_sequence_local_frames_ref
-            if sampling_method == "molecular_dynamics":
-                iscc = frames[0]
-            else:
-                iscc = frames[-1]
-            system = iscc.single_configuration_calculation_to_system_ref
-            if system is not None:
-                scc = iscc
-        except Exception:
-            pass
+        else:
+            try:
+                frame_seqs = self.section_run.section_frame_sequence
+                frame_seq = frame_seqs[0]
+                sec_sampling_method = frame_seq.frame_sequence_to_sampling_ref
+                sampling_method = sec_sampling_method.sampling_method
+                frames = frame_seq.frame_sequence_local_frames_ref
+                if sampling_method == "molecular_dynamics":
+                    iscc = frames[0]
+                else:
+                    iscc = frames[-1]
+                system = iscc.single_configuration_calculation_to_system_ref
+                if system is not None:
+                    scc = iscc
+            except Exception:
+                pass
 
         # If no frame sequences detected, try to find valid scc by looping all
         # available in reverse order until a valid one is found.