- Remove superfluous use of naming logic & initializers

- Add naming logic to `Variables` base section

Author: ndaelman-hu

src/nomad_simulations/schema_packages/properties/band_gap.py

@@ -57,11 +57,6 @@ 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 resolve_type(self, logger: 'BoundLogger') -> Optional[str]:
         """

src/nomad_simulations/schema_packages/properties/fermi_surface.py

@@ -28,12 +28,6 @@ class FermiSurface(PhysicalProperty):
         """,
     )
 
-    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)

src/nomad_simulations/schema_packages/properties/greens_function.py

@@ -189,11 +189,6 @@ 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
 
 
 class ElectronicSelfEnergy(BaseGreensFunction):
@@ -211,11 +206,6 @@ 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
 
 
 class HybridizationFunction(BaseGreensFunction):
@@ -233,11 +223,6 @@ 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
 
 
 class QuasiparticleWeight(PhysicalProperty):
@@ -320,11 +305,6 @@ 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 resolve_system_correlation_strengths(self) -> str:
         """

src/nomad_simulations/schema_packages/properties/hopping_matrix.py

@@ -43,11 +43,6 @@ 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`
 
@@ -76,8 +71,3 @@ class CrystalFieldSplitting(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

src/nomad_simulations/schema_packages/properties/permittivity.py

@@ -25,6 +25,10 @@ class Permittivity(PhysicalProperty):
     """
 
     iri = 'http://fairmat-nfdi.eu/taxonomy/Permittivity'
+    
+    # Class-level constants
+    rank = [3, 3]
+    _axes_map = ['xx', 'yy', 'zz']
 
     type = Quantity(
         type=MEnum('static', 'dynamic'),
@@ -51,13 +55,6 @@ class Permittivity(PhysicalProperty):
     # ? We need use cases to understand if we need to define contributions to the permittivity tensor.
     # ? `ionic` and `electronic` contributions are common in the literature.
 
-    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']
 
     def resolve_type(self) -> str:
         return 'static' if self.frequencies is None else 'dynamic'

src/nomad_simulations/schema_packages/properties/spectral_profile.py

@@ -65,11 +65,6 @@ 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:
@@ -191,12 +186,6 @@ 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_points: pint.Quantity,
@@ -506,13 +495,6 @@ 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
-
 
 class XASSpectrum(AbsorptionSpectrum):
     """
@@ -535,13 +517,6 @@ 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

src/nomad_simulations/schema_packages/properties/thermodynamics.py

@@ -134,11 +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
 
 
 class HeatCapacity(PhysicalProperty):
@@ -167,13 +162,8 @@ class VirialTensor(BaseEnergy):
     The `VirialTensor` can be related to the non-ideal pressure of the system through
     the virial theorem.
     """
-
-    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
+    
+    rank = [3, 3]
 
 
 class MassDensity(PhysicalProperty):
@@ -195,17 +185,12 @@ class Hessian(PhysicalProperty):
     A square matrix of second-order partial derivatives of a potential energy function,
     describing the local curvature of the energy surface.
     """
+    
+    rank = [3, 3]
 
     value = Quantity(
         type=np.float64,
         unit='joule / m ** 2',
         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

src/nomad_simulations/schema_packages/variables.py

@@ -75,6 +75,9 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         # Setting `n_points` if these are not defined
         self.n_points = self.get_n_points(logger)
 
+        if self.m_def.name is not None:
+            self.name = self.m_def.name
+
 
 class Temperature(Variables):
     """ """
@@ -88,11 +91,6 @@ class Temperature(Variables):
         """,
     )
 
-    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)
@@ -111,11 +109,6 @@ class Energy2(Variables):
         """,
     )
 
-    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)
@@ -135,11 +128,6 @@ class WignerSeitz(Variables):
         """,
     )
 
-    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)
@@ -157,11 +145,6 @@ class Frequency(Variables):
         """,
     )
 
-    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)
@@ -179,11 +162,6 @@ class MatsubaraFrequency(Variables):
         """,
     )
 
-    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)
@@ -201,11 +179,6 @@ class Time(Variables):
         """,
     )
 
-    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)
@@ -223,11 +196,6 @@ class ImaginaryTime(Variables):
         """,
     )
 
-    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)
@@ -246,11 +214,6 @@ class KMesh(Variables):
         """,
     )
 
-    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)
@@ -266,11 +229,6 @@ class KLinePath(Variables):
         """,
     )
 
-    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)