Skip to content

fixed active orbital error

Closes #1884 (closed)

@ndaelman this may not be the most elegant solution (please make another suggestion if you'd like), but the old code/check:

         active_orbitals_run = [
             param.core_hole for param in atom_params if hasattr(param, 'core_hole')
         ]

returns a list of None's in every case and always throws an error

Merge request reports