Cell is 'ParticleCell', normalizer still calls atomic_cell.to_ase_atoms

src/nomad_simulations/schema_packages/model_system.py

@@ -521,7 +521,7 @@ class ParticleCell(Cell):
     def __init__(self, m_def: 'Section' = None, m_context: 'Context' = None, **kwargs):
         super().__init__(m_def, m_context, **kwargs)
         # Set the name of the section
-        self.name = self.m_def.name
+        self.name = self.m_def.name  #! self.name here is 'ParticleCell'
 
     def is_equal_cell(self, other) -> bool:
         """
@@ -1146,6 +1146,7 @@ class ModelSystem(System):
     )
 
     cell = SubSection(sub_section=Cell.m_def, repeats=True)
+    print(f'cell: {Cell.m_def}')
 
     symmetry = SubSection(sub_section=Symmetry.m_def, repeats=True)
 
@@ -1279,6 +1280,8 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
                 'Could not find the originally parsed atomic system. `Symmetry` and `ChemicalFormula` extraction is thus not run.'
             )
             return
+
+        #! self.cell[0].name is ParticleCell
         if self.cell[0].name == 'AtomicCell':
             self.cell[0].type = 'original'
             ase_atoms = self.cell[0].to_ase_atoms(logger=logger)

src/nomad_simulations/schema_packages/particles_state.py

@@ -94,30 +94,6 @@ class Particles:
         Periodic boundary conditions flags.  Examples: True,
         False, 0, 1, (1, 1, 0), (True, False, False).  Default
         value: False.
-
-    Examples:
-
-    These three are equivalent:
-
-    >>> d = 1.104  # N2 bondlength
-    >>> a = Atoms('N2', [(0, 0, 0), (0, 0, d)])
-    >>> a = Atoms(numbers=[7, 7], positions=[(0, 0, 0), (0, 0, d)])
-    >>> a = Atoms([Atom('N', (0, 0, 0)), Atom('N', (0, 0, d))])
-
-    FCC gold:
-
-    >>> a = 4.05  # Gold lattice constant
-    >>> b = a / 2
-    >>> fcc = Atoms('Au',
-    ...             cell=[(0, b, b), (b, 0, b), (b, b, 0)],
-    ...             pbc=True)
-
-    Hydrogen wire:
-
-    >>> d = 0.9  # H-H distance
-    >>> h = Atoms('H', positions=[(0, 0, 0)],
-    ...           cell=(d, 0, 0),
-    ...           pbc=(1, 0, 0))
     """
 
     def __init__(