Remove check for n_ quantities

src/nomad_simulations/schema_packages/physical_property.py

@@ -29,7 +29,7 @@
 logger = utils.get_logger(__name__)
 
 
-def validate_quantity_wrt_value(name: str = ''):
+def validate_quantity_wrt_value(name: str):
     """
     Decorator to validate the existence of a quantity and its shape with respect to the `PhysicalProperty.value`
     before calling a method. An example can be found in the module `properties/band_structure.py` for the method
@@ -48,17 +48,6 @@ def wrapper(self, *args, **kwargs):
                 logger.warning(f'The quantity `{name}` is not defined.')
                 return False
 
-            # Checks if `value` exists and has the same shape as `quantity`
-            value = getattr(self, 'value', None)
-            if value is None:
-                logger.warning('The quantity `value` is not defined.')
-                return False
-            if value is not None and value.shape != quantity.shape:
-                logger.warning(
-                    f'The shape of the quantity `{name}` does not match the shape of the `value`.'
-                )
-                return False
-
             return func(self, *args, **kwargs)
 
         return wrapper
@@ -175,7 +164,7 @@ class PhysicalProperty(ArchiveSection):
         Flag indicating whether the physical property is converged or not after a SCF process. This quantity is connected
         with `SelfConsistency` defined in the `numerical_settings.py` module.
         """,
-    )
+    )  # ? typically, a calculation is converged as a whole, at least at the level of SCF
 
     self_consistency_ref = Quantity(
         type=SelfConsistency,
@@ -202,16 +191,10 @@ def variables_shape(self) -> Optional[list]:
         return []
 
     @property
-    def full_shape(self) -> list:
+    def full_shape(self) -> list:  # TODO: add support for N-dim variables
         """
-        Full shape of the physical property. This quantity is calculated as a concatenation of the `variables_shape`
-        and `rank`:
-
-            `full_shape = variables_shape + rank`
-
-        where `rank` is passed as an attribute of the `PhysicalProperty` and is related with the order of
-        the tensor of `value`, and `variables_shape` is obtained from the property-decorated function `variables_shape()`
-        and is related with the shapes of the `variables` over which the physical property varies.
+        Full shape of the physical property, defined as the concatenation of the `variables_shape`
+        and `rank`.
 
         Example: a physical property which is a 3D vector and varies with `variables=[Temperature, ElectricField]`
         will have `rank=[3]`, `variables_shape=[n_temperatures, n_electric_fields]`, and thus
@@ -233,11 +216,10 @@ def _new_value(self) -> Quantity:
             (Quantity): The new `Quantity` object for setting the `value` quantity.
         """
         value_quantity = self.m_def.all_quantities.get('value')
-        if value_quantity is None:
-            return None
         return Quantity(
             type=value_quantity.type,
-            unit=value_quantity.unit,  # ? this can be moved to __setattr__
+            shape=self.full_shape,
+            unit=value_quantity.unit,
             description=value_quantity.description,
         )
 
@@ -252,44 +234,24 @@ def __init__(
                 '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':
-            if val is None:
-                raise ValueError(
-                    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)
-            except AttributeError:
-                value_shape = []
-
-            if value_shape != self.full_shape:
-                raise ValueError(
-                    f'The shape of the stored `value` {value_shape} does not match the full shape {self.full_shape} '
-                    f'extracted from the variables `n_points` and the `shape` defined in `PhysicalProperty`.'
-                )
-            _new_value.shape = self.full_shape
-            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)
+    @property
+    def _check_value_shape(self) -> int:
+        """Provide a code of how the `value` conforms tol `full_shape`."""
+
+        if self.value is None:
+            return 0
+
+        if hasattr(self.value, 'shape'):
+            normalized_shape = list(self.value.shape)
+            if normalized_shape == [0]:
+                normalized_shape = []
+        else:
+            normalized_shape = []
+
+        if normalized_shape != self.full_shape:
+            return -1
+
+        return 1
 
     def _is_derived(self) -> bool:
         """
@@ -308,6 +270,15 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         # Resolve if the physical property `is_derived` or not from another physical property.
         self.is_derived = self._is_derived()
 
+        if (check_value_shape := self._check_value_shape()) == 0:
+           raise ValueError('`PhysicalProperty.value` is unset.')
+        elif check_value_shape == -1:
+            raise ValueError(
+                f'The shape of the stored `value` does not match the full shape {self.full_shape} '
+                f'extracted from the variables `n_points` and the `shape` defined in `PhysicalProperty`.'
+            )
+
+        self.m_def.value = self._new_value
 
 class PropertyContribution(PhysicalProperty):
     """

src/nomad_simulations/schema_packages/properties/band_structure.py

@@ -27,7 +27,7 @@
 
 class BaseElectronicEigenvalues(PhysicalProperty):
     """
-    A base section used to define basic quantities for the `ElectronicEigenvalues`  and `ElectronicBandStructure` properties.
+    A base section used to define basic quantities for the `ElectronicEigenvalues` and `ElectronicBandStructure` properties.
     """
 
     iri = ''
@@ -52,7 +52,13 @@ def __init__(
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
         # ! `n_bands` need to be set up during initialization of the class
-        self.rank = [int(kwargs.get('n_bands'))]
+        if (
+            n_bands := kwargs.get('n_bands')
+        ) is None:  # ! alt: derive n_bands from value
+            raise ValueError(
+                '`n_bands` is not defined during initialization of the class.'
+            )
+        self.rank = [int(n_bands)]
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)