From 76b6a5d75326a5e8cf10f566dffcf8e60639ead9 Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Wed, 6 Nov 2024 16:22:42 +0000
Subject: [PATCH 01/11] - Introduce `_base_value` as a pre-normalization of
 `value` - Remove `__setattr__` - simplify `__init__`

---
 .../schema_packages/physical_property.py      | 115 ++++++------------
 1 file changed, 40 insertions(+), 75 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/physical_property.py b/src/nomad_simulations/schema_packages/physical_property.py
index 5bb728bc..139ee815 100644
--- a/src/nomad_simulations/schema_packages/physical_property.py
+++ b/src/nomad_simulations/schema_packages/physical_property.py
@@ -109,7 +109,7 @@ class PhysicalProperty(ArchiveSection):
         or `'indirect'`.
         """,
         # ! add more examples in the description to improve the understanding of this quantity
-    )
+    )  # ?
 
     label = Quantity(
         type=str,
@@ -118,26 +118,14 @@ class PhysicalProperty(ArchiveSection):
         can be labeled as `'DFT'` or `'GW'` depending on the methodology used to calculate it.
         """,
         # ! add more examples in the description to improve the understanding of this quantity
-    )
-
-    rank = DirectQuantity(
-        type=Dimension,
-        shape=['0..*'],
-        default=[],
-        name='rank',
-        description="""
-        Rank of the tensor describing the physical property. This quantity is stored as a Dimension:
-            - scalars (tensor rank 0) have `rank=[]` (`len(rank) = 0`),
-            - vectors (tensor rank 1) have `rank=[a]` (`len(rank) = 1`),
-            - matrices (tensor rank 2), have `rank=[a, b]` (`len(rank) = 2`),
-            - etc.
-        """,
-    )
+    )  # ?
 
     variables = SubSection(sub_section=Variables.m_def, repeats=True)
 
+    value: Any = None
+
     # * `value` must be overwritten in the derived classes defining its type, unit, and description
-    value: Quantity = _placeholder_quantity
+    _base_value: Quantity = _placeholder_quantity
 
     entity_ref = Quantity(
         type=Entity,
@@ -175,7 +163,7 @@ 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.
         """,
-    )
+    )  # TODO: move to numerical settings
 
     self_consistency_ref = Quantity(
         type=SelfConsistency,
@@ -186,7 +174,7 @@ class PhysicalProperty(ArchiveSection):
     )
 
     @property
-    def variables_shape(self) -> Optional[list]:
+    def variables_shape(self) -> list[int]:
         """
         Shape of the variables over which the physical property varies. This is extracted from
         `Variables.n_points` and appended in a list.
@@ -197,9 +185,26 @@ def variables_shape(self) -> Optional[list]:
         Returns:
             (list): The shape of the variables over which the physical property varies.
         """
-        if self.variables is not None:
-            return [v.get_n_points(logger) for v in self.variables]
+        if self.variables:
+            return [v.get_n_points(logger) for v in self.variables]  # ! TODO: support any variable shape, not just vectors
         return []
+    
+    @property
+    def rank(self) -> list[int]:
+        """
+        Rank of the physical property. This quantity is related with the order of the tensor of `value`.
+
+        Example: a physical property which is a 3D vector will have `rank=[3]`.
+
+        Returns:
+            (list): The rank of the physical property.
+        """
+        if self._base_value:
+            if isinstance(shape := self._base_value.shape, list):
+                return shape
+            else:
+                return []
+        raise ValueError('The `_base_value` quantity is not defined.')
 
     @property
     def full_shape(self) -> list:
@@ -223,21 +228,16 @@ def full_shape(self) -> list:
         return self.variables_shape + self.rank
 
     @property
-    def _new_value(self) -> Quantity:
+    def _new_value(self) -> Optional[Quantity]:
         """
-        Initialize a new `Quantity` object for the `value` quantity with the correct `shape` extracted from
-        the `full_shape` attribute. This copies the main attributes from `value` (`type`, `description`, `unit`).
-        It is used in the `__setattr__` method.
-
-        Returns:
-            (Quantity): The new `Quantity` object for setting the `value` quantity.
+        Generate a new `Quantity` object for the `value` quantity based on `base_value` and with `shape=full_shape`.
         """
-        value_quantity = self.m_def.all_quantities.get('value')
+        value_quantity = self.m_def.all_quantities.get('_base_value')
         if value_quantity is None:
             return None
         return Quantity(
             type=value_quantity.type,
-            unit=value_quantity.unit,  # ? this can be moved to __setattr__
+            unit=value_quantity.unit,
             description=value_quantity.description,
         )
 
@@ -247,53 +247,14 @@ def __init__(
         super().__init__(m_def, m_context, **kwargs)
 
         # Checking if IRI is defined
-        if self.iri is None:
+        if not self.iri:
             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':
-            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)
+                'The used property is not defined in the FAIRmat taxonomy (https://fairmat-nfdi.github.io/fairmat-taxonomy/).'
+            )  # ?
 
-    def _is_derived(self) -> bool:
+    def _is_derived(self) -> bool:  # ?
         """
-        Resolves if the physical property is derived or not.
+        Resolves whether the physical property is derived or not.
 
         Returns:
             (bool): The flag indicating whether the physical property is derived or not.
@@ -305,8 +266,12 @@ def _is_derived(self) -> bool:
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 
-        # Resolve if the physical property `is_derived` or not from another physical property.
         self.is_derived = self._is_derived()
+        if (new_value := self._new_value):
+            value_data = self.get('value')
+            # ? is it necessary to store the value data or can I set it right away?
+            self.m_def.value = new_value
+            self.value = value_data
 
 
 class PropertyContribution(PhysicalProperty):

From 340e0ed25147c550c9b43e26aec1d477169d81b7 Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Fri, 8 Nov 2024 16:32:49 +0100
Subject: [PATCH 02/11] Apply changes to downstream sections

---
 .../properties/band_structure.py              |  7 ++--
 .../schema_packages/properties/energies.py    |  5 +--
 .../properties/fermi_surface.py               |  3 +-
 .../schema_packages/properties/forces.py      |  2 +-
 .../properties/hopping_matrix.py              | 14 ++++----
 .../properties/permittivity.py                |  4 +--
 .../properties/spectral_profile.py            |  9 ++----
 .../properties/thermodynamics.py              | 32 +++++++++++--------
 8 files changed, 35 insertions(+), 41 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/properties/band_structure.py b/src/nomad_simulations/schema_packages/properties/band_structure.py
index c5e169b0..1c1d71a7 100644
--- a/src/nomad_simulations/schema_packages/properties/band_structure.py
+++ b/src/nomad_simulations/schema_packages/properties/band_structure.py
@@ -39,8 +39,9 @@ class BaseElectronicEigenvalues(PhysicalProperty):
         """,
     )
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
+        shape=['n_bands'],
         unit='joule',
         description="""
         Value of the electronic eigenvalues.
@@ -51,8 +52,6 @@ def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
     ) -> 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'))]
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
@@ -356,7 +355,7 @@ class Occupancy(PhysicalProperty):
         """,
     )
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         description="""
         Value of the electronic occupancy in the atom defined by `atoms_state_ref` and the orbital
diff --git a/src/nomad_simulations/schema_packages/properties/energies.py b/src/nomad_simulations/schema_packages/properties/energies.py
index c726c4da..c3f67501 100644
--- a/src/nomad_simulations/schema_packages/properties/energies.py
+++ b/src/nomad_simulations/schema_packages/properties/energies.py
@@ -25,7 +25,7 @@ class BaseEnergy(PhysicalProperty):
     energy class.
     """
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         unit='joule',
         description="""
@@ -67,15 +67,12 @@ class FermiLevel(BaseEnergy):
     Energy required to add or extract a charge from a material at zero temperature. It can be also defined as the chemical potential at zero temperature.
     """
 
-    # ! implement `iri` and `rank` as part of `m_def = Section()`
-
     iri = 'http://fairmat-nfdi.eu/taxonomy/FermiLevel'
 
     def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
-        self.rank = []
         self.name = self.m_def.name
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
diff --git a/src/nomad_simulations/schema_packages/properties/fermi_surface.py b/src/nomad_simulations/schema_packages/properties/fermi_surface.py
index 231e15ed..5ec32782 100644
--- a/src/nomad_simulations/schema_packages/properties/fermi_surface.py
+++ b/src/nomad_simulations/schema_packages/properties/fermi_surface.py
@@ -28,12 +28,13 @@ class FermiSurface(PhysicalProperty):
         """,
     )
 
+    # ! TODO _base_value
+
     def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
     ) -> 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'))]
         self.name = self.m_def.name
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
diff --git a/src/nomad_simulations/schema_packages/properties/forces.py b/src/nomad_simulations/schema_packages/properties/forces.py
index cedf72f1..a2742c93 100644
--- a/src/nomad_simulations/schema_packages/properties/forces.py
+++ b/src/nomad_simulations/schema_packages/properties/forces.py
@@ -25,7 +25,7 @@ class BaseForce(PhysicalProperty):
     force class.
     """
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.dtype(np.float64),
         unit='newton',
         description="""
diff --git a/src/nomad_simulations/schema_packages/properties/hopping_matrix.py b/src/nomad_simulations/schema_packages/properties/hopping_matrix.py
index 094c901d..6446fa60 100644
--- a/src/nomad_simulations/schema_packages/properties/hopping_matrix.py
+++ b/src/nomad_simulations/schema_packages/properties/hopping_matrix.py
@@ -34,13 +34,14 @@ class HoppingMatrix(PhysicalProperty):
         """,
     )
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.complex128,
+        shape=['n_orbitals', 'n_orbitals'],
         unit='joule',
         description="""
         Value of the hopping matrix in joules. The elements are complex numbers defined for each Wigner-Seitz point and
-        each pair of orbitals; thus, `rank = [n_orbitals, n_orbitals]`. Note this contains also the onsite values, i.e.,
-        it includes the Wigner-Seitz point (0, 0, 0), hence the `CrystalFieldSplitting` values.
+        each pair of orbitals.
+        Note: this contains also the onsite values (Wigner-Seitz origin), hence describing also the `CrystalFieldSplitting` values.
         """,
     )
 
@@ -48,8 +49,6 @@ 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
-        self.rank = [int(kwargs.get('n_orbitals')), int(kwargs.get('n_orbitals'))]
         self.name = self.m_def.name
 
     # TODO add normalization to extract DOS, band structure, etc, properties from `HoppingMatrix`
@@ -73,8 +72,9 @@ class CrystalFieldSplitting(PhysicalProperty):
         """,
     )
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
+        shape=['n_orbitals'],
         unit='joule',
         description="""
         Value of the crystal field splittings in joules. This is the intra-orbital local contribution, i.e., the same orbital
@@ -86,8 +86,6 @@ 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
-        self.rank = [int(kwargs.get('n_orbitals'))]
         self.name = self.m_def.name
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
diff --git a/src/nomad_simulations/schema_packages/properties/permittivity.py b/src/nomad_simulations/schema_packages/properties/permittivity.py
index aeede940..ba5e23ed 100644
--- a/src/nomad_simulations/schema_packages/properties/permittivity.py
+++ b/src/nomad_simulations/schema_packages/properties/permittivity.py
@@ -34,8 +34,9 @@ class Permittivity(PhysicalProperty):
         """,
     )
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.complex128,
+        shape=[3, 3],
         # unit='joule',  # TODO check units (they have to match `SpectralProfile.value`)
         description="""
         Value of the permittivity tensor. If the value does not depend on the scattering vector `q`, then we
@@ -51,7 +52,6 @@ def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
-        self.rank = [3, 3]
         self.name = self.m_def.name
         self._axes_map = ['xx', 'yy', 'zz']
 
diff --git a/src/nomad_simulations/schema_packages/properties/spectral_profile.py b/src/nomad_simulations/schema_packages/properties/spectral_profile.py
index 8078ff3d..86ea8f5c 100644
--- a/src/nomad_simulations/schema_packages/properties/spectral_profile.py
+++ b/src/nomad_simulations/schema_packages/properties/spectral_profile.py
@@ -26,7 +26,7 @@ class SpectralProfile(PhysicalProperty):
     A base section used to define the spectral profile.
     """
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         description="""
         The value of the intensities of a spectral profile in arbitrary units.
@@ -37,7 +37,6 @@ def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
-        self.rank = []
 
     def is_valid_spectral_profile(self) -> bool:
         """
@@ -66,7 +65,7 @@ class DOSProfile(SpectralProfile):
     contributions for `projected_dos` with the correct unit.
     """
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         unit='1/joule',
         description="""
@@ -505,8 +504,6 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
 class AbsorptionSpectrum(SpectralProfile):
     """ """
 
-    # ! implement `iri` and `rank` as part of `m_def = Section()`
-
     axis = Quantity(
         type=MEnum('xx', 'yy', 'zz'),
         description="""
@@ -531,8 +528,6 @@ class XASSpectrum(AbsorptionSpectrum):
     X-ray Absorption Spectrum (XAS).
     """
 
-    # ! implement `iri` and `rank` as part of `m_def = Section()`
-
     xanes_spectrum = SubSection(
         sub_section=AbsorptionSpectrum.m_def,
         description="""
diff --git a/src/nomad_simulations/schema_packages/properties/thermodynamics.py b/src/nomad_simulations/schema_packages/properties/thermodynamics.py
index d6135943..769f4828 100644
--- a/src/nomad_simulations/schema_packages/properties/thermodynamics.py
+++ b/src/nomad_simulations/schema_packages/properties/thermodynamics.py
@@ -24,7 +24,7 @@ class Pressure(PhysicalProperty):
 
     # iri = 'http://fairmat-nfdi.eu/taxonomy/Pressure' # ! Does not yet exist in taxonomy
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         unit='pascal',
         description="""
@@ -45,7 +45,7 @@ class Volume(PhysicalProperty):
 
     iri = 'http://fairmat-nfdi.eu/taxonomy/Volume'
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         unit='m ** 3',
         description="""
@@ -61,7 +61,7 @@ class Temperature(PhysicalProperty):
     a measure of the average kinetic energy of the particles in a system.
     """
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         unit='kelvin',
         description="""
@@ -126,7 +126,7 @@ class Entropy(PhysicalProperty):
     state, as given by the Boltzmann equation for entropy.
     """
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         unit='joule / kelvin',
         description="""
@@ -162,15 +162,12 @@ class ChemicalPotential(BaseEnergy):
     Free energy cost of adding or extracting a particle from a thermodynamic system.
     """
 
-    # ! implement `iri` and `rank` as part of `m_def = Section()`
-
     iri = 'http://fairmat-nfdi.eu/taxonomy/ChemicalPotential'
 
     def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
-        self.rank = []
         self.name = self.m_def.name
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
@@ -182,7 +179,7 @@ class HeatCapacity(PhysicalProperty):
     Amount of heat to be supplied to a material to produce a unit change in its temperature.
     """
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         unit='joule / kelvin',
         description="""
@@ -198,20 +195,27 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
 ################################
 
 
-class VirialTensor(BaseEnergy):
+class VirialTensor(BaseEnergy):  # ? retain `BaseEnergy` for a semantic reasons
     """
     A measure of the distribution of internal forces and the overall stress within
     a system of particles. Mathematically, the virial tensor is defined as minus the sum
     of the dot product between the position and force vectors for each particle.
     The `VirialTensor` can be related to the non-ideal pressure of the system through
     the virial theorem.
-    """
+    """  # ! TODO use math notation
+
+    _base_value = Quantity(
+        type=np.float64,
+        shape=[3, 3],  # ! TODO set shape to dim
+        unit='joule',
+        description="""
+        """,
+    )
 
     def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
-        self.rank = [3, 3]
         self.name = self.m_def.name
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
@@ -223,7 +227,7 @@ class MassDensity(PhysicalProperty):
     Mass per unit volume of a material.
     """
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         unit='kg / m ** 3',
         description="""
@@ -241,8 +245,9 @@ class Hessian(PhysicalProperty):
     describing the local curvature of the energy surface.
     """
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
+        shape=[3, 3],  # ! TODO set shape to dim
         unit='joule / m ** 2',
         description="""
         """,
@@ -252,7 +257,6 @@ def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
-        self.rank = [3, 3]
         self.name = self.m_def.name
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:

From 527a41af49e7a52ecd52ac5ba2e4cf2e9d791c47 Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Mon, 11 Nov 2024 15:57:02 +0100
Subject: [PATCH 03/11] Dynamically add `value` as a subsection based on
 `_base_value`

---
 .../schema_packages/physical_property.py      | 52 +++++++++++--------
 1 file changed, 29 insertions(+), 23 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/physical_property.py b/src/nomad_simulations/schema_packages/physical_property.py
index 139ee815..d51e520f 100644
--- a/src/nomad_simulations/schema_packages/physical_property.py
+++ b/src/nomad_simulations/schema_packages/physical_property.py
@@ -199,9 +199,9 @@ def rank(self) -> list[int]:
         Returns:
             (list): The rank of the physical property.
         """
-        if self._base_value:
-            if isinstance(shape := self._base_value.shape, list):
-                return shape
+        if (base_value := self.m_def.all_quantities.get('_base_value')):
+            if isinstance(base_value.shape, list):
+                return base_value.shape
             else:
                 return []
         raise ValueError('The `_base_value` quantity is not defined.')
@@ -227,20 +227,6 @@ def full_shape(self) -> list:
         """
         return self.variables_shape + self.rank
 
-    @property
-    def _new_value(self) -> Optional[Quantity]:
-        """
-        Generate a new `Quantity` object for the `value` quantity based on `base_value` and with `shape=full_shape`.
-        """
-        value_quantity = self.m_def.all_quantities.get('_base_value')
-        if value_quantity is None:
-            return None
-        return Quantity(
-            type=value_quantity.type,
-            unit=value_quantity.unit,
-            description=value_quantity.description,
-        )
-
     def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
     ) -> None:
@@ -252,6 +238,16 @@ def __init__(
                 'The used property is not defined in the FAIRmat taxonomy (https://fairmat-nfdi.github.io/fairmat-taxonomy/).'
             )  # ?
 
+    def __setattr__(self, name: str, value: Any) -> None:
+        # redirect from `_base_value` to `value`
+        if name == '_base_value':
+            if not isinstance(value, str):
+                self.value = value
+            elif not value.startswith('m_'):
+                self.value = value
+        else:
+            super().__setattr__(name, value)
+
     def _is_derived(self) -> bool:  # ?
         """
         Resolves whether the physical property is derived or not.
@@ -266,12 +262,22 @@ def _is_derived(self) -> bool:  # ?
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 
-        self.is_derived = self._is_derived()
-        if (new_value := self._new_value):
-            value_data = self.get('value')
-            # ? is it necessary to store the value data or can I set it right away?
-            self.m_def.value = new_value
-            self.value = value_data
+        self.is_derived = self._is_derived()  # ?
+
+        try:
+            if self.value is not None:
+                value = self.value
+            elif self._base_value is not None:
+                value = self._base_value
+            else:
+                value = None
+        except AttributeError:
+            raise AttributeError('The `value` or `_base_value` is not defined at the _quantity_ level.')
+
+        value_def = self.m_def.all_quantities.get('_base_value')
+        value_def.label = 'value'
+        value_def.shape = self.full_shape
+        self.m_add_sub_section(value_def, value)
 
 
 class PropertyContribution(PhysicalProperty):

From d8239e62d45dfb74c2d76bc7684e08c0545023e2 Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Mon, 11 Nov 2024 17:19:49 +0100
Subject: [PATCH 04/11] Try different interface

---
 src/nomad_simulations/schema_packages/physical_property.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/nomad_simulations/schema_packages/physical_property.py b/src/nomad_simulations/schema_packages/physical_property.py
index d51e520f..0a53cca9 100644
--- a/src/nomad_simulations/schema_packages/physical_property.py
+++ b/src/nomad_simulations/schema_packages/physical_property.py
@@ -277,7 +277,8 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         value_def = self.m_def.all_quantities.get('_base_value')
         value_def.label = 'value'
         value_def.shape = self.full_shape
-        self.m_add_sub_section(value_def, value)
+        self.m_add_sub_section(Quantity(name=value_def.label, type=value_def.type, unit=value_def.unit, shape=value_def.shape, description=value_def.description), value_def)
+        self.value = value  #.to(value_def.unit).magnitude if value is not None else None
 
 
 class PropertyContribution(PhysicalProperty):

From 512dee60fd8013e91ef027d96fe6f37cd45aab9c Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Tue, 12 Nov 2024 11:50:49 +0100
Subject: [PATCH 05/11] Fix writing of `value`

---
 .../schema_packages/physical_property.py       | 18 ++++++++++++------
 1 file changed, 12 insertions(+), 6 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/physical_property.py b/src/nomad_simulations/schema_packages/physical_property.py
index 0a53cca9..029467dd 100644
--- a/src/nomad_simulations/schema_packages/physical_property.py
+++ b/src/nomad_simulations/schema_packages/physical_property.py
@@ -262,7 +262,7 @@ def _is_derived(self) -> bool:  # ?
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 
-        self.is_derived = self._is_derived()  # ?
+        # self.is_derived = self._is_derived()  # ?
 
         try:
             if self.value is not None:
@@ -274,11 +274,17 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         except AttributeError:
             raise AttributeError('The `value` or `_base_value` is not defined at the _quantity_ level.')
 
-        value_def = self.m_def.all_quantities.get('_base_value')
-        value_def.label = 'value'
-        value_def.shape = self.full_shape
-        self.m_add_sub_section(Quantity(name=value_def.label, type=value_def.type, unit=value_def.unit, shape=value_def.shape, description=value_def.description), value_def)
-        self.value = value  #.to(value_def.unit).magnitude if value is not None else None
+        self.m_def.quantities.append(
+            Quantity(
+                name='value',
+                shape=self.full_shape,
+                type=self.m_def.all_quantities['_base_value'].type,
+                unit=self.m_def.all_quantities['_base_value'].unit,
+                description=self.m_def.all_quantities['_base_value'].description,
+            )
+        )
+        if value is not None:  # ! pin down type
+            self.value = value.to(self.m_def.all_quantities['value'].unit).magnitude
 
 
 class PropertyContribution(PhysicalProperty):

From 8e80cf427e77a6bf5e2e7c1025ffabe9635573b5 Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Tue, 12 Nov 2024 12:47:58 +0100
Subject: [PATCH 06/11] Remove remaining ranks

---
 .../schema_packages/properties/band_gap.py    |  1 -
 .../properties/greens_function.py             | 45 +++++++++----------
 2 files changed, 20 insertions(+), 26 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/properties/band_gap.py b/src/nomad_simulations/schema_packages/properties/band_gap.py
index 05c1ba57..7348f599 100644
--- a/src/nomad_simulations/schema_packages/properties/band_gap.py
+++ b/src/nomad_simulations/schema_packages/properties/band_gap.py
@@ -67,7 +67,6 @@ def __init__(
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
         self.name = self.m_def.name
-        self.rank = []
 
     def validate_values(self, logger: 'BoundLogger') -> Optional[pint.Quantity]:
         """
diff --git a/src/nomad_simulations/schema_packages/properties/greens_function.py b/src/nomad_simulations/schema_packages/properties/greens_function.py
index 3da09e53..d5355919 100644
--- a/src/nomad_simulations/schema_packages/properties/greens_function.py
+++ b/src/nomad_simulations/schema_packages/properties/greens_function.py
@@ -1,4 +1,4 @@
-from typing import TYPE_CHECKING
+from typing import TYPE_CHECKING, Optional
 
 import numpy as np
 from nomad.metainfo import MEnum, Quantity
@@ -129,16 +129,6 @@ class BaseGreensFunction(PhysicalProperty):
         """,
     )
 
-    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
-        self.rank = [
-            int(kwargs.get('n_atoms')),
-            int(kwargs.get('n_correlated_orbitals')),
-        ]
-
     def resolve_space_id(self) -> str:
         """
         Resolves the `space_id` based on the stored `variables` in the class.
@@ -196,9 +186,10 @@ class ElectronicGreensFunction(BaseGreensFunction):
 
     iri = 'http://fairmat-nfdi.eu/taxonomy/ElectronicGreensFunction'
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.complex128,
         unit='1/joule',
+        shape=['n_atoms', 'n_correlated_orbitals'],
         description="""
         Value of the electronic Green's function matrix.
         """,
@@ -221,9 +212,10 @@ class ElectronicSelfEnergy(BaseGreensFunction):
 
     iri = 'http://fairmat-nfdi.eu/taxonomy/ElectronicSelfEnergy'
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.complex128,
         unit='joule',
+        shape=['n_atoms', 'n_correlated_orbitals'],
         description="""
         Value of the electronic self-energy matrix.
         """,
@@ -246,9 +238,10 @@ class HybridizationFunction(BaseGreensFunction):
 
     iri = 'http://fairmat-nfdi.eu/taxonomy/HybridizationFunction'
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.complex128,
         unit='joule',
+        shape=['n_atoms', 'n_correlated_orbitals'],
         description="""
         Value of the electronic hybridization function.
         """,
@@ -336,8 +329,9 @@ class QuasiparticleWeight(PhysicalProperty):
         """,
     )
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
+        shape=['n_atoms', 'n_correlated_orbitals'],
         description="""
         Value of the quasiparticle weight matrices.
         """,
@@ -347,11 +341,6 @@ 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
-        self.rank = [
-            int(kwargs.get('n_atoms')),
-            int(kwargs.get('n_correlated_orbitals')),
-        ]
         self.name = self.m_def.name
 
     def is_valid_quasiparticle_weight(self) -> bool:
@@ -362,18 +351,23 @@ def is_valid_quasiparticle_weight(self) -> bool:
         Returns:
             (bool): True if the quasiparticle weight is valid, False otherwise.
         """
-        if (self.value < 0.0).any() or (self.value > 1.0).any():
+        if self.value is None:
+            return False
+        elif (self.value < 0.0).any() or (self.value > 1.0).any():
             return False
-        return True
+        else:
+            return True
 
-    def resolve_system_correlation_strengths(self) -> str:
+    def resolve_system_correlation_strengths(self) -> Optional[str]:
         """
         Resolves the `system_correlation_strengths` of the quasiparticle weight based on the stored `value` values.
 
         Returns:
             str: The resolved `system_correlation_strengths` of the quasiparticle weight.
         """
-        if np.all(self.value > 0.7):
+        if self.value is None:
+            return None
+        elif np.all(self.value > 0.7):
             return 'non-correlated metal'
         elif np.all((self.value < 0.4) & (self.value > 0)):
             return 'strongly-correlated metal'
@@ -381,7 +375,8 @@ def resolve_system_correlation_strengths(self) -> str:
             return 'OSMI'
         elif np.all(self.value < 1e-2):
             return 'Mott insulator'
-        return None
+        else:
+            return None
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)

From de12d9ff032672e1ed14084f349ed84a712644d5 Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Tue, 12 Nov 2024 12:49:49 +0100
Subject: [PATCH 07/11] Apply ruff

---
 .../schema_packages/physical_property.py             | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/physical_property.py b/src/nomad_simulations/schema_packages/physical_property.py
index 029467dd..c1f8968a 100644
--- a/src/nomad_simulations/schema_packages/physical_property.py
+++ b/src/nomad_simulations/schema_packages/physical_property.py
@@ -186,9 +186,11 @@ def variables_shape(self) -> list[int]:
             (list): The shape of the variables over which the physical property varies.
         """
         if self.variables:
-            return [v.get_n_points(logger) for v in self.variables]  # ! TODO: support any variable shape, not just vectors
+            return [
+                v.get_n_points(logger) for v in self.variables
+            ]  # ! TODO: support any variable shape, not just vectors
         return []
-    
+
     @property
     def rank(self) -> list[int]:
         """
@@ -199,7 +201,7 @@ def rank(self) -> list[int]:
         Returns:
             (list): The rank of the physical property.
         """
-        if (base_value := self.m_def.all_quantities.get('_base_value')):
+        if base_value := self.m_def.all_quantities.get('_base_value'):
             if isinstance(base_value.shape, list):
                 return base_value.shape
             else:
@@ -272,7 +274,9 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
             else:
                 value = None
         except AttributeError:
-            raise AttributeError('The `value` or `_base_value` is not defined at the _quantity_ level.')
+            raise AttributeError(
+                'The `value` or `_base_value` is not defined at the _quantity_ level.'
+            )
 
         self.m_def.quantities.append(
             Quantity(

From 7d7ed9a6c6dcf5cac92ee0cc4bd5f082978171c4 Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Tue, 12 Nov 2024 20:15:42 +0100
Subject: [PATCH 08/11] - Handle different types of `value` - Default to 1D
 list for `value`

---
 .../schema_packages/physical_property.py      | 20 +++++++++++++++----
 1 file changed, 16 insertions(+), 4 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/physical_property.py b/src/nomad_simulations/schema_packages/physical_property.py
index c1f8968a..80315973 100644
--- a/src/nomad_simulations/schema_packages/physical_property.py
+++ b/src/nomad_simulations/schema_packages/physical_property.py
@@ -1,8 +1,10 @@
 from functools import wraps
-from typing import TYPE_CHECKING, Any, Optional
+from typing import TYPE_CHECKING, Any
+from types import NoneType
 
 import numpy as np
 from nomad import utils
+from nomad.units import ureg
 from nomad.datamodel.data import ArchiveSection
 from nomad.datamodel.metainfo.annotations import ELNAnnotation
 from nomad.datamodel.metainfo.basesections import Entity
@@ -227,7 +229,10 @@ def full_shape(self) -> list:
         Returns:
             (list): The full shape of the physical property.
         """
-        return self.variables_shape + self.rank
+        if (full_rank := self.variables_shape + self.rank):
+            return full_rank
+        else:
+            return ['*']
 
     def __init__(
         self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
@@ -287,8 +292,15 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
                 description=self.m_def.all_quantities['_base_value'].description,
             )
         )
-        if value is not None:  # ! pin down type
-            self.value = value.to(self.m_def.all_quantities['value'].unit).magnitude
+
+        if isinstance(value, NoneType):
+            self.value = None
+        elif isinstance(value, ureg.Quantity):
+            self.value = np.asarray(value.to(self.m_def.all_quantities['value'].unit).magnitude)
+        elif isinstance(value, np.ndarray) or isinstance(value, list):
+            self.value = value
+        else:
+            self.value = [value]
 
 
 class PropertyContribution(PhysicalProperty):

From d9d6495172959eda0ffa22735ec108fcc86463c9 Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Tue, 12 Nov 2024 20:17:03 +0100
Subject: [PATCH 09/11] Fix `BaseForce._base_value`

---
 .../schema_packages/properties/forces.py                 | 9 ++-------
 1 file changed, 2 insertions(+), 7 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/properties/forces.py b/src/nomad_simulations/schema_packages/properties/forces.py
index a2742c93..f621dbfa 100644
--- a/src/nomad_simulations/schema_packages/properties/forces.py
+++ b/src/nomad_simulations/schema_packages/properties/forces.py
@@ -26,15 +26,13 @@ class BaseForce(PhysicalProperty):
     """
 
     _base_value = Quantity(
-        type=np.dtype(np.float64),
+        type=np.float64,
         unit='newton',
+        shape=['*', 3],
         description="""
         """,
     )
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class ForceContribution(BaseForce, PropertyContribution):
     """
@@ -74,6 +72,3 @@ def __init__(
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
         self.name = self.m_def.name
-
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)

From 9e6f9a57c54d34fe334c362b94e548c91e7bf36b Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Tue, 12 Nov 2024 20:21:33 +0100
Subject: [PATCH 10/11] Prune unused imports

---
 src/nomad_simulations/schema_packages/physical_property.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nomad_simulations/schema_packages/physical_property.py b/src/nomad_simulations/schema_packages/physical_property.py
index 80315973..b073bdb2 100644
--- a/src/nomad_simulations/schema_packages/physical_property.py
+++ b/src/nomad_simulations/schema_packages/physical_property.py
@@ -16,7 +16,7 @@
     SectionProxy,
     SubSection,
 )
-from nomad.metainfo.metainfo import Dimension, DirectQuantity, _placeholder_quantity
+from nomad.metainfo.metainfo import _placeholder_quantity
 
 if TYPE_CHECKING:
     from nomad.datamodel.datamodel import EntryArchive

From 1e671c8ca45a78633ccc8c3331feda6574b2b8ee Mon Sep 17 00:00:00 2001
From: ndaelman <ndaelman@physik.hu-berlin.de>
Date: Tue, 12 Nov 2024 20:54:46 +0100
Subject: [PATCH 11/11] - Make `PhysicalProperty` initialize `self.name` -
 Remove wasteful `__init__` and `normalize`

---
 .../schema_packages/physical_property.py      |  3 +-
 .../schema_packages/properties/band_gap.py    | 75 +++----------------
 .../properties/band_structure.py              | 32 --------
 .../schema_packages/properties/energies.py    | 43 -----------
 .../properties/fermi_surface.py               | 12 +--
 .../schema_packages/properties/forces.py      |  9 ---
 .../properties/greens_function.py             | 33 --------
 .../properties/hopping_matrix.py              | 18 -----
 .../properties/permittivity.py                |  1 -
 .../properties/spectral_profile.py            | 35 ---------
 .../properties/thermodynamics.py              | 63 ----------------
 tests/properties/test_band_gap.py             |  5 --
 12 files changed, 14 insertions(+), 315 deletions(-)

diff --git a/src/nomad_simulations/schema_packages/physical_property.py b/src/nomad_simulations/schema_packages/physical_property.py
index b073bdb2..15d15b43 100644
--- a/src/nomad_simulations/schema_packages/physical_property.py
+++ b/src/nomad_simulations/schema_packages/physical_property.py
@@ -31,7 +31,7 @@
 logger = utils.get_logger(__name__)
 
 
-def validate_quantity_wrt_value(name: str = ''):
+def validate_quantity_wrt_value(name: str = ''):  # ! tone down to `quantity_present`
     """
     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
@@ -238,6 +238,7 @@ 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
 
         # Checking if IRI is defined
         if not self.iri:
diff --git a/src/nomad_simulations/schema_packages/properties/band_gap.py b/src/nomad_simulations/schema_packages/properties/band_gap.py
index 7348f599..f60d63c5 100644
--- a/src/nomad_simulations/schema_packages/properties/band_gap.py
+++ b/src/nomad_simulations/schema_packages/properties/band_gap.py
@@ -23,6 +23,7 @@ class ElectronicBandGap(PhysicalProperty):
 
     type = Quantity(
         type=MEnum('direct', 'indirect'),
+        shape=['*'],
         description="""
         Type categorization of the electronic band gap. This quantity is directly related with `momentum_transfer` as by
         definition, the electronic band gap is `'direct'` for zero momentum transfer (or if `momentum_transfer` is `None`) and `'indirect'`
@@ -34,15 +35,13 @@ class ElectronicBandGap(PhysicalProperty):
 
     momentum_transfer = Quantity(
         type=np.float64,
-        shape=[2, 3],
+        shape=['*', 2, 3],
         description="""
         If the electronic band gap is `'indirect'`, the reciprocal momentum transfer for which the band gap is defined
         in units of the `reciprocal_lattice_vectors`. The initial and final momentum 3D vectors are given in the first
         and second element. Example, the momentum transfer in bulk Si2 happens between the Γ and the (approximately)
         X points in the Brillouin zone; thus:
-            `momentum_transfer = [[0, 0, 0], [0.5, 0.5, 0]]`.
-
-        Note: this quantity only refers to scalar `value`, not to arrays of `value`.
+            `momentum_transfer = [[[0, 0, 0], [0.5, 0.5, 0]]]`.
         """,
     )
 
@@ -53,7 +52,7 @@ class ElectronicBandGap(PhysicalProperty):
         """,
     )
 
-    value = Quantity(
+    _base_value = Quantity(
         type=np.float64,
         unit='joule',
         description="""
@@ -62,35 +61,7 @@ class ElectronicBandGap(PhysicalProperty):
         """,
     )
 
-    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 validate_values(self, logger: 'BoundLogger') -> Optional[pint.Quantity]:
-        """
-        Validate the electronic band gap `value` by checking if they are negative and sets them to None if they are.
-
-        Args:
-            logger (BoundLogger): The logger to log messages.
-        """
-        value = self.value.magnitude
-        if not isinstance(self.value.magnitude, np.ndarray):  # for scalars
-            value = np.array(
-                [value]
-            )  # ! check this when talking with Lauri and Theodore
-
-        # Set the value to 0 when it is negative
-        if (value < 0).any():
-            logger.error('The electronic band gap cannot be defined negative.')
-            return None
-
-        if not isinstance(self.value.magnitude, np.ndarray):  # for scalars
-            value = value[0]
-        return value * self.value.u
-
-    def resolve_type(self, logger: 'BoundLogger') -> Optional[str]:
+    def momentum_to_type(self, mtr, logger: 'BoundLogger') -> Optional[str]:
         """
         Resolves the `type` of the electronic band gap based on the stored `momentum_transfer` values.
 
@@ -100,23 +71,7 @@ def resolve_type(self, logger: 'BoundLogger') -> Optional[str]:
         Returns:
             (Optional[str]): The resolved `type` of the electronic band gap.
         """
-        mtr = self.momentum_transfer if self.momentum_transfer is not None else []
-
-        # Check if the `momentum_transfer` is [], and return the type and a warning in the log for `indirect` band gaps
-        if len(mtr) == 0:
-            if self.type == 'indirect':
-                logger.warning(
-                    'The `momentum_transfer` is not stored for an `indirect` band gap.'
-                )
-            return self.type
-
-        # Check if the `momentum_transfer` has at least two elements, and return None if it does not
-        if len(mtr) == 1:
-            logger.warning(
-                'The `momentum_transfer` should have at least two elements so that the difference can be calculated and the type of electronic band gap can be resolved.'
-            )
-            return None
-
+        
         # Resolve `type` from the difference between the initial and final momentum transfer
         momentum_difference = np.diff(mtr, axis=0)
         if (np.isclose(momentum_difference, np.zeros(3))).all():
@@ -127,17 +82,9 @@ def resolve_type(self, logger: 'BoundLogger') -> Optional[str]:
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 
-        # Checks if the `value` is negative and sets it to None if it is.
-        self.value = self.validate_values(logger)
-        if self.value is None:
+        if self.value is not None and np.any(self.value < 0.):
+            logger.warning('The electronic band gap cannot be defined negative.')
             # ? What about deleting the class if `value` is None?
-            logger.error('The `value` of the electronic band gap is not stored.')
-            return
-
-        # Resolve the `type` of the electronic band gap from `momentum_transfer`, ONLY for scalar `value`
-        if isinstance(self.value.magnitude, np.ndarray):
-            logger.info(
-                'We do not support `type` which describe individual elements in an array `value`.'
-            )
-        else:
-            self.type = self.resolve_type(logger)
+
+        if self.momentum_transfer:
+            self.type = self.momentum_to_type(self.momentum_transfer, logger)
diff --git a/src/nomad_simulations/schema_packages/properties/band_structure.py b/src/nomad_simulations/schema_packages/properties/band_structure.py
index 1c1d71a7..9d8a20ad 100644
--- a/src/nomad_simulations/schema_packages/properties/band_structure.py
+++ b/src/nomad_simulations/schema_packages/properties/band_structure.py
@@ -48,14 +48,6 @@ class BaseElectronicEigenvalues(PhysicalProperty):
         """,
     )
 
-    def __init__(
-        self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
-    ) -> None:
-        super().__init__(m_def, m_context, **kwargs)
-
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class ElectronicEigenvalues(BaseElectronicEigenvalues):
     """ """
@@ -124,12 +116,6 @@ class ElectronicEigenvalues(BaseElectronicEigenvalues):
         """,
     )
 
-    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
-
     @validate_quantity_wrt_value(name='occupation')
     def order_eigenvalues(self) -> Union[bool, tuple[pint.Quantity, np.ndarray]]:
         """
@@ -314,15 +300,6 @@ class ElectronicBandStructure(ElectronicEigenvalues):
 
     iri = 'http://fairmat-nfdi.eu/taxonomy/ElectronicBandStructure'
 
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class Occupancy(PhysicalProperty):
     """
@@ -365,13 +342,4 @@ class Occupancy(PhysicalProperty):
         """,
     )
 
-    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
-
     # TODO add extraction from `ElectronicEigenvalues.occupation`
-
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
diff --git a/src/nomad_simulations/schema_packages/properties/energies.py b/src/nomad_simulations/schema_packages/properties/energies.py
index c3f67501..6a846ae4 100644
--- a/src/nomad_simulations/schema_packages/properties/energies.py
+++ b/src/nomad_simulations/schema_packages/properties/energies.py
@@ -32,9 +32,6 @@ class BaseEnergy(PhysicalProperty):
         """,
     )
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class EnergyContribution(BaseEnergy, PropertyContribution):
     """
@@ -52,10 +49,6 @@ class EnergyContribution(BaseEnergy, PropertyContribution):
     relevant atoms or electrons or as a function of them.
     """
 
-    # TODO address the dual parent normalization explicity
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 ####################################
 # List of specific energy properties
@@ -69,15 +62,6 @@ class FermiLevel(BaseEnergy):
 
     iri = 'http://fairmat-nfdi.eu/taxonomy/FermiLevel'
 
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 #! The only issue with this structure is that total energy will never be a sum of its contributions,
 #! since kinetic energy lives separately, but I think maybe this is ok?
@@ -90,15 +74,6 @@ class TotalEnergy(BaseEnergy):
     # ? add a generic contributions quantity to PhysicalProperty
     contributions = SubSection(sub_section=EnergyContribution.m_def, repeats=True)
 
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 # ? Separate quantities for nuclear and electronic KEs?
 class KineticEnergy(BaseEnergy):
@@ -106,26 +81,8 @@ class KineticEnergy(BaseEnergy):
     Physical property section describing the kinetic energy of a (sub)system.
     """
 
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class PotentialEnergy(BaseEnergy):
     """
     Physical property section describing the potential energy of a (sub)system.
     """
-
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
diff --git a/src/nomad_simulations/schema_packages/properties/fermi_surface.py b/src/nomad_simulations/schema_packages/properties/fermi_surface.py
index 5ec32782..83117713 100644
--- a/src/nomad_simulations/schema_packages/properties/fermi_surface.py
+++ b/src/nomad_simulations/schema_packages/properties/fermi_surface.py
@@ -28,14 +28,4 @@ class FermiSurface(PhysicalProperty):
         """,
     )
 
-    # ! TODO _base_value
-
-    def __init__(
-        self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
-    ) -> None:
-        super().__init__(m_def, m_context, **kwargs)
-        # ! `n_bands` need to be set up during initialization of the class
-        self.name = self.m_def.name
-
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
+    # ! TODO add `_base_value`
diff --git a/src/nomad_simulations/schema_packages/properties/forces.py b/src/nomad_simulations/schema_packages/properties/forces.py
index f621dbfa..92c915b8 100644
--- a/src/nomad_simulations/schema_packages/properties/forces.py
+++ b/src/nomad_simulations/schema_packages/properties/forces.py
@@ -50,9 +50,6 @@ class ForceContribution(BaseForce, PropertyContribution):
     relevant atoms or electrons or as a function of them.
     """
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 ###################################
 # List of specific force properties
@@ -66,9 +63,3 @@ class TotalForce(BaseForce):
     """
 
     contributions = SubSection(sub_section=ForceContribution.m_def, repeats=True)
-
-    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
diff --git a/src/nomad_simulations/schema_packages/properties/greens_function.py b/src/nomad_simulations/schema_packages/properties/greens_function.py
index d5355919..f1e694f0 100644
--- a/src/nomad_simulations/schema_packages/properties/greens_function.py
+++ b/src/nomad_simulations/schema_packages/properties/greens_function.py
@@ -195,15 +195,6 @@ class ElectronicGreensFunction(BaseGreensFunction):
         """,
     )
 
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class ElectronicSelfEnergy(BaseGreensFunction):
     """
@@ -221,15 +212,6 @@ class ElectronicSelfEnergy(BaseGreensFunction):
         """,
     )
 
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class HybridizationFunction(BaseGreensFunction):
     """
@@ -247,15 +229,6 @@ class HybridizationFunction(BaseGreensFunction):
         """,
     )
 
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class QuasiparticleWeight(PhysicalProperty):
     """
@@ -337,12 +310,6 @@ class QuasiparticleWeight(PhysicalProperty):
         """,
     )
 
-    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 is_valid_quasiparticle_weight(self) -> bool:
         """
         Check if the quasiparticle weight values are valid, i.e., if all `value` are defined between
diff --git a/src/nomad_simulations/schema_packages/properties/hopping_matrix.py b/src/nomad_simulations/schema_packages/properties/hopping_matrix.py
index 6446fa60..31a8664b 100644
--- a/src/nomad_simulations/schema_packages/properties/hopping_matrix.py
+++ b/src/nomad_simulations/schema_packages/properties/hopping_matrix.py
@@ -45,17 +45,8 @@ class HoppingMatrix(PhysicalProperty):
         """,
     )
 
-    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
-
     # TODO add normalization to extract DOS, band structure, etc, properties from `HoppingMatrix`
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class CrystalFieldSplitting(PhysicalProperty):
     """
@@ -81,12 +72,3 @@ class CrystalFieldSplitting(PhysicalProperty):
         at the same Wigner-Seitz point (0, 0, 0).
         """,
     )
-
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
diff --git a/src/nomad_simulations/schema_packages/properties/permittivity.py b/src/nomad_simulations/schema_packages/properties/permittivity.py
index ba5e23ed..41176441 100644
--- a/src/nomad_simulations/schema_packages/properties/permittivity.py
+++ b/src/nomad_simulations/schema_packages/properties/permittivity.py
@@ -52,7 +52,6 @@ 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._axes_map = ['xx', 'yy', 'zz']
 
     def resolve_type(self) -> str:
diff --git a/src/nomad_simulations/schema_packages/properties/spectral_profile.py b/src/nomad_simulations/schema_packages/properties/spectral_profile.py
index 86ea8f5c..0a18b2f8 100644
--- a/src/nomad_simulations/schema_packages/properties/spectral_profile.py
+++ b/src/nomad_simulations/schema_packages/properties/spectral_profile.py
@@ -33,11 +33,6 @@ class SpectralProfile(PhysicalProperty):
         """,
     )  # TODO check units and normalization_factor of DOS and Spectras and see whether they can be merged
 
-    def __init__(
-        self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
-    ) -> None:
-        super().__init__(m_def, m_context, **kwargs)
-
     def is_valid_spectral_profile(self) -> bool:
         """
         Check if the spectral profile is valid, i.e., if all `value` are defined positive.
@@ -73,11 +68,6 @@ class DOSProfile(SpectralProfile):
         """,
     )
 
-    def __init__(
-        self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
-    ) -> None:
-        super().__init__(m_def, m_context, **kwargs)
-
     def resolve_pdos_name(self, logger: 'BoundLogger') -> Optional[str]:
         """
         Resolve the `name` of the projected `DOSProfile` from the `entity_ref` section. This is resolved as:
@@ -106,8 +96,6 @@ def resolve_pdos_name(self, logger: 'BoundLogger') -> Optional[str]:
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
-
-        # We resolve
         self.name = self.resolve_pdos_name(logger)
 
 
@@ -169,12 +157,6 @@ class ElectronicDensityOfStates(DOSProfile):
         """,
     )
 
-    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 resolve_energies_origin(
         self,
         energies: pint.Quantity,
@@ -512,16 +494,6 @@ class AbsorptionSpectrum(SpectralProfile):
         """,
     )
 
-    def __init__(
-        self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
-    ) -> None:
-        super().__init__(m_def, m_context, **kwargs)
-        # Set the name of the section
-        self.name = self.m_def.name
-
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class XASSpectrum(AbsorptionSpectrum):
     """
@@ -544,13 +516,6 @@ class XASSpectrum(AbsorptionSpectrum):
         repeats=False,
     )
 
-    def __init__(
-        self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs
-    ) -> None:
-        super().__init__(m_def, m_context, **kwargs)
-        # Set the name of the section
-        self.name = self.m_def.name
-
     def generate_from_contributions(self, logger: 'BoundLogger') -> None:
         """
         Generate the `value` of the XAS spectrum by concatenating the XANES and EXAFS contributions. It also concatenates
diff --git a/src/nomad_simulations/schema_packages/properties/thermodynamics.py b/src/nomad_simulations/schema_packages/properties/thermodynamics.py
index 769f4828..50db0798 100644
--- a/src/nomad_simulations/schema_packages/properties/thermodynamics.py
+++ b/src/nomad_simulations/schema_packages/properties/thermodynamics.py
@@ -31,9 +31,6 @@ class Pressure(PhysicalProperty):
         """,
     )
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class Volume(PhysicalProperty):
     """
@@ -52,9 +49,6 @@ class Volume(PhysicalProperty):
         """,
     )
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class Temperature(PhysicalProperty):
     """
@@ -68,27 +62,18 @@ class Temperature(PhysicalProperty):
         """,
     )
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class Heat(BaseEnergy):
     """
     The transfer of thermal energy **into** a system.
     """
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class Work(BaseEnergy):
     """
     The energy transferred to a system by means of force applied over a distance.
     """
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class InternalEnergy(BaseEnergy):
     """
@@ -97,18 +82,12 @@ class InternalEnergy(BaseEnergy):
     process may be expressed as the `Heat` minus the `Work`.
     """
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class Enthalpy(BaseEnergy):
     """
     The total heat content of a system, defined as 'InternalEnergy' + 'Pressure' * 'Volume'.
     """
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class Entropy(PhysicalProperty):
     """
@@ -133,9 +112,6 @@ class Entropy(PhysicalProperty):
         """,
     )
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class GibbsFreeEnergy(BaseEnergy):
     """
@@ -143,9 +119,6 @@ class GibbsFreeEnergy(BaseEnergy):
     given by `Enthalpy` - `Temperature` * `Entropy`.
     """
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class HelmholtzFreeEnergy(BaseEnergy):
     """
@@ -153,9 +126,6 @@ class HelmholtzFreeEnergy(BaseEnergy):
     given by `InternalEnergy` - `Temperature` * `Entropy`.
     """
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class ChemicalPotential(BaseEnergy):
     """
@@ -164,15 +134,6 @@ class ChemicalPotential(BaseEnergy):
 
     iri = 'http://fairmat-nfdi.eu/taxonomy/ChemicalPotential'
 
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class HeatCapacity(PhysicalProperty):
     """
@@ -186,9 +147,6 @@ class HeatCapacity(PhysicalProperty):
         """,
     )
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 ################################
 # other thermodynamic properties
@@ -212,15 +170,6 @@ class VirialTensor(BaseEnergy):  # ? retain `BaseEnergy` for a semantic reasons
         """,
     )
 
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 class MassDensity(PhysicalProperty):
     """
@@ -234,9 +183,6 @@ class MassDensity(PhysicalProperty):
         """,
     )
 
-    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
-
 
 # ? fit better elsewhere
 class Hessian(PhysicalProperty):
@@ -252,12 +198,3 @@ class Hessian(PhysicalProperty):
         description="""
         """,
     )
-
-    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: 'EntryArchive', logger: 'BoundLogger') -> None:
-        super().normalize(archive, logger)
diff --git a/tests/properties/test_band_gap.py b/tests/properties/test_band_gap.py
index 48939ea8..0f928a89 100644
--- a/tests/properties/test_band_gap.py
+++ b/tests/properties/test_band_gap.py
@@ -22,12 +22,7 @@ def test_default_quantities(self):
         Test the default quantities assigned when creating an instance of the `ElectronicBandGap` class.
         """
         electronic_band_gap = ElectronicBandGap()
-        assert (
-            electronic_band_gap.iri
-            == 'http://fairmat-nfdi.eu/taxonomy/ElectronicBandGap'
-        )
         assert electronic_band_gap.name == 'ElectronicBandGap'
-        assert electronic_band_gap.rank == []
 
     @pytest.mark.parametrize(
         'value, result',