As anticipated, git is crap: now it created a function which was not …

…existing in the previous commit when rebasing. what-the-actual-fuck ... -.-

src/nomad_simulations/numerical_settings.py

@@ -462,99 +462,6 @@ def resolve_k_line_density(
                 return k_line_density
         return None
 
-    def resolve_high_symmetry_points(
-        self,
-        model_systems: List[ModelSystem],
-        logger: BoundLogger,
-        eps: float = 3e-3,
-    ) -> Optional[dict]:
-        """
-        Resolves the `high_symmetry_points` of the `KMesh` from the list of `ModelSystem`. This method
-        relies on using the `ModelSystem` information in the sub-sections `Symmetry` and `AtomicCell`, and uses
-        the ASE package to extract the special (high symmetry) points information.
-
-        Args:
-            model_systems (List[ModelSystem]): The list of `ModelSystem` sections.
-            logger (BoundLogger): The logger to log messages.
-            eps (float, optional): Tolerance factor to define the `lattice` ASE object. Defaults to 3e-3.
-
-        Returns:
-            (Optional[dict]): The resolved `high_symmetry_points` of the `KMesh`.
-        """
-        # Extracting `bravais_lattice` from `ModelSystem.symmetry` section and `ASE.cell` from `ModelSystem.cell`
-        lattice = None
-        for model_system in model_systems:
-            # General checks to proceed with normalization
-            if is_not_representative(model_system, logger):
-                continue
-            if model_system.symmetry is None:
-                logger.warning('Could not find `ModelSystem.symmetry`.')
-                continue
-            bravais_lattice = [symm.bravais_lattice for symm in model_system.symmetry]
-            if len(bravais_lattice) != 1:
-                logger.warning(
-                    'Could not uniquely determine `bravais_lattice` from `ModelSystem.symmetry`.'
-                )
-                continue
-            bravais_lattice = bravais_lattice[0]
-
-            if model_system.cell is None:
-                logger.warning('Could not find `ModelSystem.cell`.')
-                continue
-            prim_atomic_cell = None
-            for atomic_cell in model_system.cell:
-                if atomic_cell.type == 'primitive':
-                    prim_atomic_cell = atomic_cell
-                    break
-            if prim_atomic_cell is None:
-                logger.warning(
-                    'Could not find the primitive `AtomicCell` under `ModelSystem.cell`.'
-                )
-                continue
-            # function defined in AtomicCell
-            atoms = prim_atomic_cell.to_ase_atoms(logger)
-            cell = atoms.get_cell()
-            lattice = cell.get_bravais_lattice(eps)
-            break  # only cover the first representative `ModelSystem`
-
-        # Checking if `bravais_lattice` and `lattice` are defined
-        if lattice is None:
-            logger.warning(
-                'Could not resolve `bravais_lattice` and `lattice` ASE object from the `ModelSystem`.'
-            )
-            return None
-
-        # Non-conventional ordering testing for certain lattices:
-        if bravais_lattice in ['oP', 'oF', 'oI', 'oS']:
-            a, b, c = lattice.a, lattice.b, lattice.c
-            assert a < b
-            if bravais_lattice != 'oS':
-                assert b < c
-        elif bravais_lattice in ['mP', 'mS']:
-            a, b, c = lattice.a, lattice.b, lattice.c
-            alpha = lattice.alpha * np.pi / 180
-            assert a <= c and b <= c  # ordering of the conventional lattice
-            assert alpha < np.pi / 2
-
-        # Extracting the `high_symmetry_points` from the `lattice` object
-        special_points = lattice.get_special_points()
-        if special_points is None:
-            logger.warning(
-                'Could not find `lattice.get_special_points()` from the ASE package.'
-            )
-            return None
-        high_symmetry_points = {}
-        for key, value in lattice.get_special_points().items():
-            if key == 'G':
-                key = 'Gamma'
-            if bravais_lattice == 'tI':
-                if key == 'S':
-                    key = 'Sigma'
-                elif key == 'S1':
-                    key = 'Sigma1'
-            high_symmetry_points[key] = list(value)
-        return high_symmetry_points
-
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)