re-implemented rg as list

nomad-coe · Aug 29, 2024 · 6a415e5 · 6a415e5
1 parent bc844d1
commit 6a415e5
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/simulationworkflowschema/molecular_dynamics.py b/simulationworkflowschema/molecular_dynamics.py
@@ -1052,7 +1052,7 @@ def normalize(self, archive, logger):
             self.label = self._rg_results.get('label')
             # TODO Fix this assignment fails with TypeError
             try:
-                self.atomsgroup_ref = self._rg_results.get('atomsgroup_ref')
+                self.atomsgroup_ref = [self._rg_results.get('atomsgroup_ref')]
             except Exception:
                 pass
             self.n_frames = self._rg_results.get('n_frames')
@@ -1464,7 +1464,7 @@ def normalize(self, archive, logger):
                     )
                     # TODO Fix this assignment fails with TypeError
                     try:
-                        sec_rg_values.atomsgroup_ref = rg.get('atomsgroup_ref')
+                        sec_rg_values.atomsgroup_ref = [rg.get('atomsgroup_ref')]
                     except Exception:
                         pass
                     sec_rg_values.label = rg.get('label')