Added calculations_ref to Relaxation metainfo

nomad/datamodel/metainfo/public.py

@@ -5627,8 +5627,7 @@ class Relaxation(MSection):
         description='''
         The maximum net force in the last relaxation step.
         ''',
-        a_legacy=LegacyDefinition(name='final_force_maximum')
-    )
+        a_legacy=LegacyDefinition(name='final_force_maximum'))
 
     final_calculation_ref = Quantity(
         type=Reference(SectionProxy('section_single_configuration_calculation')),
@@ -5638,6 +5637,23 @@ class Relaxation(MSection):
         ''',
         a_legacy=LegacyDefinition(name='final_calculation_ref'))
 
+    n_relaxation_steps = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of relaxation steps.
+        ''',
+        a_legacy=LegacyDefinition(name='n_relaxation_steps'))
+
+    calculations_ref = Quantity(
+        type=Reference(SectionProxy('section_single_configuration_calculation')),
+        shape=['n_relaxation_steps'],
+        description='''
+        List of references to each section_single_configuration_calculation corresponding
+        to each step in the relaxation.
+        ''',
+        a_legacy=LegacyDefinition(name='calculations_ref'))
+
 
 class Phonon(MSection):
     '''

nomad/normalizing/workflow.py

@@ -73,11 +73,17 @@ class RelaxationNormalizer(Normalizer):
         if not self.section.relaxation_type:
             self.section.relaxation_type = self._get_relaxation_type()
 
+        scc = self.section_run.section_single_configuration_calculation
         if not self.section.final_calculation_ref:
-            scc = self.section_run.section_single_configuration_calculation
             if scc:
                 self.section.final_calculation_ref = scc[-1]
 
+        if not self.section.n_relaxation_steps:
+            self.section.n_relaxation_steps = len(scc)
+
+        if not self.section.calculations_ref:
+            self.section.calculations_ref = scc
+
         if not self.section.final_energy_difference:
             energies = []
             for scc in self.section_run.section_single_configuration_calculation: