Definitely, git is trash sometimes. I hate when rebasing and it gets …

…completely crazy....... I had to squash all the shit into one single commit. It was that, or just killing myself.

src/nomad_simulations/numerical_settings.py

@@ -18,9 +18,9 @@
 
 import numpy as np
 import pint
-import itertools
+from itertools import accumulate, tee, chain
 from structlog.stdlib import BoundLogger
-from typing import Optional, List, Tuple, Union
+from typing import Optional, List, Tuple, Union, Dict
 from ase.dft.kpoints import monkhorst_pack, get_monkhorst_pack_size_and_offset
 
 from nomad.units import ureg
@@ -339,6 +339,7 @@ class KMesh(Mesh):
             high_symmetry_points = {
                 'Gamma': [0, 0, 0],
                 'X': [0.5, 0, 0],
+                'Y': [0, 0.5, 0],
                 ...
             ]
         """,
@@ -678,6 +679,7 @@ def resolve_points(
                 'The `reciprocal_lattice_vectors` are not passed as an input.'
             )
             return None
+
         # Check if `points_norm` is a list and convert it to a numpy array
         if isinstance(points_norm, list):
             points_norm = np.array(points_norm)

src/nomad_simulations/outputs.py

@@ -33,6 +33,9 @@
     HoppingMatrix,
     ElectronicBandGap,
     ElectronicDensityOfStates,
+    ElectronicEigenvalues,
+    FermiSurface,
+    ElectronicBandStructure,
     AbsorptionSpectrum,
     XASSpectrum,
     Permittivity,
@@ -75,12 +78,22 @@ class Outputs(ArchiveSection):
 
     hopping_matrices = SubSection(sub_section=HoppingMatrix.m_def, repeats=True)
 
+    electronic_eigenvalues = SubSection(
+        sub_section=ElectronicEigenvalues.m_def, repeats=True
+    )
+
     electronic_band_gaps = SubSection(sub_section=ElectronicBandGap.m_def, repeats=True)
 
     electronic_dos = SubSection(
         sub_section=ElectronicDensityOfStates.m_def, repeats=True
     )
 
+    fermi_surfaces = SubSection(sub_section=FermiSurface.m_def, repeats=True)
+
+    electronic_band_structures = SubSection(
+        sub_section=ElectronicBandStructure.m_def, repeats=True
+    )
+
     permittivities = SubSection(sub_section=Permittivity.m_def, repeats=True)
 
     absorption_spectra = SubSection(sub_section=AbsorptionSpectrum.m_def, repeats=True)

src/nomad_simulations/physical_property.py

@@ -221,11 +221,20 @@ def __init__(
         self, m_def: Section = None, m_context: Context = None, **kwargs
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
+
+        # Checking if IRI is defined
         if self.iri is None:
             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':

src/nomad_simulations/properties/__init__.py

@@ -27,3 +27,5 @@
 )
 from .hopping_matrix import HoppingMatrix, CrystalFieldSplitting
 from .permittivity import Permittivity
+from .fermi_surface import FermiSurface
+from .band_structure import ElectronicEigenvalues, ElectronicBandStructure