Minor tweaks for run_EEXE.py

ensemble_md/cli/run_EEXE.py

@@ -183,8 +183,10 @@ def main():
                 print('\nNote: No weight combination will be performed.')
                 weights = EEXE.histogram_correction(weights_avg, counts)
             else:
+                w_for_printing = EEXE.combine_weights(weights_avg)[1]
                 print('\nNote: No histogram correction will be performed.')
                 print('Note: No weight combination will be performed.')
+                print(f'The alchemical weights of all states: \n  {list(np.round(w_for_printing, decimals=3))}')
 
             # 3-5. Modify the MDP files and swap out the GRO files (if needed)
             # Here we keep the lambda range set in mdp the same across different iterations in the same folder but swap out the gro file  # noqa: E501
@@ -276,4 +278,4 @@ def main():
 
         print(f'\nTime elapsed: {utils.format_time(time.time() - t1)}')
 
-    sys.exit()
+    MPI.COMM_WORLD.Abort(0)

ensemble_md/utils/gmx_parser.py

@@ -393,15 +393,20 @@ def compare_MDPs(mdp_list, print_diff=False):
     workflow adopted in :code:`run_EEXE.py` but it might be useful in some places,
     so we decided to keep it.)
 
+    Parameters
+    ----------
+    mdp_list : list
+        A list of MDP files.
+    print_diff : bool
+        If :code:`True`, print to screen the parameters that are different among the MDP files
+        and the values of the parameters in the MDP files in a more readable format.
+
     Returns
     -------
     diff_params : dict
         A dictionary of parameters that are different among the MDP files.
         The keys are the parameter names and the values is a list of values of the
         parameters in the MDP files.
-    print_diff : bool
-        If :code:`True`, print to screen the parameters that are different among the MDP files
-        and the values of the parameters in the MDP files in a more readable format.
     """
     diff_params = {}
     for i in range(len(mdp_list)):