Fixed IRI

Added Nathan comments

src/nomad_simulations/physical_property.py

@@ -28,6 +28,7 @@
     Section,
     Context,
     MEnum,
+    URL,
 )
 from nomad.metainfo.metainfo import DirectQuantity, Dimension, _placeholder_quantity
 from nomad.datamodel.metainfo.basesections import Entity
@@ -57,7 +58,7 @@ class PhysicalProperty(ArchiveSection):
     )
 
     iri = Quantity(
-        type=str,
+        type=URL,
         description="""
         Internationalized Resource Identifier (IRI) of the physical property defined in the FAIRmat
         taxonomy, https://fairmat-nfdi.github.io/fairmat-taxonomy/.
@@ -195,9 +196,14 @@ def full_shape(self) -> list:
 
     @property
     def _new_value(self) -> Quantity:
-        # initialize a `_new_value` quantity copying the main attrs from the `_value` quantity (`type`, `unit`,
-        # `description`); this will then be used to setattr the `value` quantity to the `_new_value` one with the
-        # correct `shape=_full_shape`
+        """
+        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.
+        """
         for quant in self.m_def.quantities:
             if quant.name == 'value':
                 return Quantity(
@@ -208,7 +214,6 @@ def _new_value(self) -> Quantity:
 
     def __init__(self, m_def: Section = None, m_context: Context = None, **kwargs):
         super().__init__(m_def, m_context, **kwargs)
-        # self._new_value = self._new_value
 
     def __setattr__(self, name: str, val: Any) -> None:
         # For the special case of `value`, its `shape` needs to be defined from `_full_shape`

src/nomad_simulations/properties/band_gap.py

@@ -21,7 +21,6 @@
 import pint
 from typing import Optional
 
-from nomad.units import ureg
 from nomad.metainfo import Quantity, MEnum, Section, Context
 
 from ..physical_property import PhysicalProperty
@@ -32,13 +31,13 @@ class ElectronicBandGap(PhysicalProperty):
     Energy difference between the highest occupied electronic state and the lowest unoccupied electronic state.
     """
 
-    iri = 'https://fairmat-nfdi.github.io/fairmat-taxonomy/#/ElectronicBandGap'
+    iri = 'http://fairmat-nfdi.eu/taxonomy/ElectronicBandGap'
 
     # ? can `type` change character depending on the `variables`?
     type = Quantity(
         type=MEnum('direct', 'indirect'),
         description="""
-        Type categorization of the `ElectronicBandGap`. This quantity is directly related with `momentum_transfer` as by
+        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'`
         for finite momentum transfer.
 
@@ -50,7 +49,7 @@ class ElectronicBandGap(PhysicalProperty):
         type=np.float64,
         shape=[2, 3],
         description="""
-        If the `ElectronicBandGap` is `'indirect'`, the reciprocal momentum transfer for which the band gap is defined
+        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:
@@ -63,15 +62,16 @@ class ElectronicBandGap(PhysicalProperty):
     spin_channel = Quantity(
         type=np.int32,
         description="""
-        Spin channel of the corresponding `ElectronicBandGap`. It can take values of 0 or 1.
+        Spin channel of the corresponding electronic band gap. It can take values of 0 or 1.
         """,
     )
 
     value = Quantity(
         type=np.float64,
-        unit='joule',
+        unit='joule',  # ! this units need to be fixed when we have dynamical units
         description="""
-        The value of the `ElectronicBandGap`.
+        The value of the electronic band gap. This value has to be positive, otherwise it will
+        be set to a 0 by the `normalize()` function.
         """,
     )
 
@@ -89,7 +89,9 @@ def check_negative_values(self, logger: BoundLogger) -> pint.Quantity:
         """
         value = self.value.magnitude
         if not isinstance(self.value.magnitude, np.ndarray):  # for scalars
-            value = np.array([value])
+            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():
@@ -136,6 +138,9 @@ def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
         # Checks if the `value` is negative and sets it to 0 if it is.
+        if self.value is None:
+            logger.error('The `value` of the electronic band gap is not stored.')
+            return
         self.value = self.check_negative_values(logger)
 
         # Resolve the `type` of the electronic band gap from `momentum_transfer`, ONLY for scalar `value`

tests/test_band_gap.py

@@ -40,14 +40,15 @@ def test_default_quantities(self):
         electronic_band_gap = ElectronicBandGap()
         assert (
             electronic_band_gap.iri
-            == 'https://fairmat-nfdi.github.io/fairmat-taxonomy/#/ElectronicBandGap'
+            == 'http://fairmat-nfdi.eu/taxonomy/ElectronicBandGap'
         )
         assert electronic_band_gap.name == 'ElectronicBandGap'
         assert electronic_band_gap.rank == []
 
     @pytest.mark.parametrize(
         'value, result',
         [
+            (0.0, 0.0),
             (1.0, 1.0),
             (-1.0, 0.0),
         ],