Merge remote-tracking branch 'refs/remotes/fork_lenz/develop' into fi…

…x_ddp_training

mala/targets/density.py

@@ -947,7 +947,7 @@ def __setup_total_energy_module(
         qe_input_data=None,
         qe_pseudopotentials=None,
     ):
-        if create_file:
+        if create_file and Density.te_mutex is False:
             # If not otherwise specified, use values as read in.
             if qe_input_data is None:
                 qe_input_data = self.qe_input_data

mala/targets/target.py

@@ -1699,6 +1699,8 @@ def _process_geometry_info(self, mesh):
         if "angles" in mesh.attributes:
             angles = mesh.get_attribute("angles")
             self.voxel = ase.cell.Cell.new(cell=spacing + angles)
+        else:
+            self.voxel = None
 
     def _get_atoms(self):
         return self.atoms