diff --git a/ensemble_md/cli/run_EEXE.py b/ensemble_md/cli/run_EEXE.py index 4374d2d0..66307885 100644 --- a/ensemble_md/cli/run_EEXE.py +++ b/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) diff --git a/ensemble_md/utils/gmx_parser.py b/ensemble_md/utils/gmx_parser.py index 1e56eee4..4ab548c7 100644 --- a/ensemble_md/utils/gmx_parser.py +++ b/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)):