Fix testing and schema to be QuantityReference

src/nomad_simulations/properties/band_structure.py

@@ -324,7 +324,7 @@ def resolve_reciprocal_cell(self) -> Optional[pint.Quantity]:
                 break
         if k_space is None:
             return None
-        return k_space.reciprocal_lattice_vectors
+        return k_space
 
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
@@ -341,13 +341,13 @@ def normalize(self, archive, logger) -> None:
         # `ElectronicBandGap` extraction
         band_gap = self.extract_band_gap(logger)
         if band_gap is not None:
-            self.m_parent.electronic_band_gap.append(band_gap)
+            self.m_parent.electronic_band_gaps.append(band_gap)
 
         # TODO uncomment once `FermiSurface` property is implemented
         # `FermiSurface` extraction
         # fermi_surface = self.extract_fermi_surface(logger)
         # if fermi_surface is not None:
-        #     self.m_parent.fermi_surface.append(fermi_surface)
+        #     self.m_parent.fermi_surfaces.append(fermi_surface)
 
         # Resolve `reciprocal_cell` from the `KSpace` numerical settings section
         self.reciprocal_cell = self.resolve_reciprocal_cell()

tests/test_band_structure.py

@@ -20,6 +20,8 @@
 import numpy as np
 from typing import Optional, Tuple, Union, List
 
+from nomad.datamodel import EntryArchive
+
 from nomad_simulations.model_method import ModelMethod
 from nomad_simulations.numerical_settings import KSpace, BasisSet
 from nomad_simulations.outputs import Outputs
@@ -416,15 +418,18 @@ def test_resolve_reciprocal_cell(
         result: Optional[List[List[float]]],
     ):
         """
-        Test the `resolve_reciprocal_cell` method.
+        Test the `resolve_reciprocal_cell` method. This is done via the `normalize` function because `reciprocal_cell` is a
+        `QuantityReference`, hence we need to assign it.
         """
         simulation = generate_simulation(outputs=Outputs())
         if numerical_settings is not None:
             model_method = ModelMethod(numerical_settings=[numerical_settings])
             simulation.model_method.append(model_method)
         electronic_eigenvalues = generate_electronic_eigenvalues()
         simulation.outputs[-1].electronic_eigenvalues.append(electronic_eigenvalues)
-        reciprocal_cell = electronic_eigenvalues.resolve_reciprocal_cell()
+        electronic_eigenvalues.normalize(EntryArchive(), logger)
+        reciprocal_cell = electronic_eigenvalues.reciprocal_cell
+        # reciprocal_cell = electronic_eigenvalues.resolve_reciprocal_cell()
         if reciprocal_cell is not None:
             assert np.allclose(reciprocal_cell.magnitude, result)
         else: