Added check on quantities in and fix HoppingMatrix, CrystalFieldSplit…

…ting tests

src/nomad_simulations/physical_property.py

@@ -221,11 +221,20 @@ def __init__(
         self, m_def: Section = None, m_context: Context = None, **kwargs
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
+
+        # Checking if IRI is defined
         if self.iri is None:
             logger.warning(
                 'The used property is not defined in the FAIRmat taxonomy (https://fairmat-nfdi.github.io/fairmat-taxonomy/). You can contribute there if you want to extend the list of available materials properties.'
             )
 
+        # Checking if the quantities `n_` are defined, as this are used to calculate `rank`
+        for quantity, _ in self.m_def.all_quantities.items():
+            if quantity.startswith('n_') and getattr(self, quantity) is None:
+                raise ValueError(
+                    f'`{quantity}` is not defined during initialization of the class.'
+                )
+
     def __setattr__(self, name: str, val: Any) -> None:
         # For the special case of `value`, its `shape` needs to be defined from `_full_shape`
         if name == 'value':

src/nomad_simulations/properties/hopping_matrix.py

@@ -60,10 +60,6 @@ def __init__(
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
         # ! n_orbitals need to be set up during initialization of the class
-        if self.n_orbitals is None:
-            raise ValueError(
-                '`n_orbitals` is not defined during initialization of the class.'
-            )
         self.rank = [self.n_orbitals, self.n_orbitals]
         self.name = self.m_def.name
 
@@ -100,11 +96,7 @@ def __init__(
         self, m_def: Section = None, m_context: Context = None, **kwargs
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
-        # ! n_orbitals need to be set up during initialization of the class
-        if self.n_orbitals is None:
-            raise ValueError(
-                '`n_orbitals` is not defined during initialization of the class.'
-            )
+        # ! `n_orbitals` need to be set up during initialization of the class
         self.rank = [self.n_orbitals]
         self.name = self.m_def.name
 

tests/test_hopping_matrix.py

@@ -39,10 +39,18 @@ def test_default_quantities(self, n_orbitals: int, rank: list):
         """
         Test the default quantities assigned when creating an instance of the `HoppingMatrix` class.
         """
-        hopping_matrix = HoppingMatrix(n_orbitals=n_orbitals)
-        assert hopping_matrix.iri == 'http://fairmat-nfdi.eu/taxonomy/HoppingMatrix'
-        assert hopping_matrix.name == 'HoppingMatrix'
-        assert hopping_matrix.rank == rank
+        if n_orbitals is None:
+            with pytest.raises(ValueError) as exc_info:
+                hopping_matrix = HoppingMatrix(n_orbitals=n_orbitals)
+            assert (
+                str(exc_info.value)
+                == f'`n_orbitals` is not defined during initialization of the class.'
+            )
+        else:
+            hopping_matrix = HoppingMatrix(n_orbitals=n_orbitals)
+            assert hopping_matrix.iri == 'http://fairmat-nfdi.eu/taxonomy/HoppingMatrix'
+            assert hopping_matrix.name == 'HoppingMatrix'
+            assert hopping_matrix.rank == rank
 
 
 class TestCrystalFieldSplitting:
@@ -62,9 +70,18 @@ def test_default_quantities(self, n_orbitals: int, rank: list):
         """
         Test the default quantities assigned when creating an instance of the `CrystalFieldSplitting` class.
         """
-        crystal_field = CrystalFieldSplitting(n_orbitals=n_orbitals)
-        assert (
-            crystal_field.iri == 'http://fairmat-nfdi.eu/taxonomy/CrystalFieldSplitting'
-        )
-        assert crystal_field.name == 'CrystalFieldSplitting'
-        assert crystal_field.rank == rank
+        if n_orbitals is None:
+            with pytest.raises(ValueError) as exc_info:
+                crystal_field = CrystalFieldSplitting(n_orbitals=n_orbitals)
+            assert (
+                str(exc_info.value)
+                == f'`n_orbitals` is not defined during initialization of the class.'
+            )
+        else:
+            crystal_field = CrystalFieldSplitting(n_orbitals=n_orbitals)
+            assert (
+                crystal_field.iri
+                == 'http://fairmat-nfdi.eu/taxonomy/CrystalFieldSplitting'
+            )
+            assert crystal_field.name == 'CrystalFieldSplitting'
+            assert crystal_field.rank == rank