Rebasing onto current develop

Author: Bernadette-Mohr

src/nomad_simulation_parsers/parsers/gromacs/parser.py

@@ -648,7 +648,7 @@ def get_bond_list(self) -> np.ndarray | None:
 
     def get_configurations(self) -> list[dict[str, Any]]:
         # Labels, n_atoms and bond_list are frame-independent; compute once.
-        labels = self.get_atom_labels(0)
+        labels = self.get_atom_parameters()
         n_atoms = self.data_object.get_n_atoms(0)
         bond_list = self.get_bond_list()