Fix typing

Change variables.Energy to Energy2 to avoid bugs with Normalizers (to be fixed)

src/nomad_simulations/physical_property.py

@@ -212,7 +212,9 @@ def _new_value(self) -> Quantity:
                     description=quant.description,
                 )
 
-    def __init__(self, m_def: Section = None, m_context: Context = None, **kwargs):
+    def __init__(
+        self, m_def: Section = None, m_context: Context = None, **kwargs
+    ) -> None:
         super().__init__(m_def, m_context, **kwargs)
 
     def __setattr__(self, name: str, val: Any) -> None:
@@ -223,6 +225,11 @@ def __setattr__(self, name: str, val: Any) -> None:
                     f'The value of the physical property {self.name} is None. Please provide a finite valid value.'
                 )
             _new_value = self._new_value
+
+            # patch for when `val` does not have units and it is passed as a list (instead of np.array)
+            if isinstance(val, list):
+                val = np.array(val)
+
             # non-scalar or scalar `val`
             try:
                 value_shape = list(val.shape)
@@ -235,7 +242,10 @@ def __setattr__(self, name: str, val: Any) -> None:
                     f'extracted from the variables `n_grid_points` and the `shape` defined in `PhysicalProperty`.'
                 )
             _new_value.shape = self.full_shape
-            _new_value = val.magnitude * val.u
+            if hasattr(val, 'magnitude'):
+                _new_value = val.magnitude * val.u
+            else:
+                _new_value = val
             return super().__setattr__(name, _new_value)
         return super().__setattr__(name, val)
 

src/nomad_simulations/properties/band_gap.py

@@ -75,10 +75,12 @@ class ElectronicBandGap(PhysicalProperty):
         """,
     )
 
-    def __init__(self, m_def: Section = None, m_context: Context = None, **kwargs):
+    def __init__(
+        self, m_def: Section = None, m_context: Context = None, **kwargs
+    ) -> None:
         super().__init__(m_def, m_context, **kwargs)
         self.name = self.m_def.name
-        self.rank = []  # ? Is this here or in the attrs instantiation better?
+        self.rank = []
 
     def check_negative_values(self, logger: BoundLogger) -> Optional[pint.Quantity]:
         """
@@ -149,7 +151,7 @@ def normalize(self, archive, logger) -> None:
         # Resolve the `type` of the electronic band gap from `momentum_transfer`, ONLY for scalar `value`
         if isinstance(self.value.magnitude, np.ndarray):
             logger.info(
-                'Currently we do not support `type` which describe arrays of `value`.'
+                'We do not support `type` which describe individual elements in an array `value`.'
             )
         else:
             self.type = self.resolve_type(logger)

src/nomad_simulations/variables.py

@@ -101,15 +101,18 @@ class Temperature(Variables):
         """,
     )
 
-    def __init__(self, m_def: Section = None, m_context: Context = None, **kwargs):
+    def __init__(
+        self, m_def: Section = None, m_context: Context = None, **kwargs
+    ) -> None:
         super().__init__(m_def, m_context, **kwargs)
         self.name = self.m_def.name
 
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
 
-class Energy(Variables):
+# ! This needs to be fixed as it gives errors when running normalizers with conflicting names (ask Area D)
+class Energy2(Variables):
     """ """
 
     grid_points = Quantity(
@@ -121,7 +124,9 @@ class Energy(Variables):
         """,
     )
 
-    def __init__(self, m_def: Section = None, m_context: Context = None, **kwargs):
+    def __init__(
+        self, m_def: Section = None, m_context: Context = None, **kwargs
+    ) -> None:
         super().__init__(m_def, m_context, **kwargs)
         self.name = self.m_def.name
 

tests/conftest.py

@@ -21,8 +21,9 @@
 
 from nomad.units import ureg
 
-from nomad_simulations.outputs import ElectronicBandGap, Outputs, SCFOutputs
+from nomad_simulations.outputs import Outputs, SCFOutputs
 from nomad_simulations.numerical_settings import SelfConsistency
+from nomad_simulations.properties import ElectronicBandGap
 
 if os.getenv('_PYTEST_RAISE', '0') != '0':