adding user message for --n-protocol-repeats transparency (#1137)

* adding user message for transparency

* fixing formatting for clarity, adding to rhfe planner

* Update openfecli/commands/plan_rbfe_network.py

Co-authored-by: Irfan Alibay <[email protected]>

* Update plan_rhfe_network.py

---------

Co-authored-by: Irfan Alibay <[email protected]>

Author: atravitz

openfecli/commands/plan_rbfe_network.py

@@ -229,6 +229,7 @@ def plan_rbfe_network(
     if overwrite_charges:
         write("\tOverwriting partial charges")
     write("")
+    write(f"\t{n_protocol_repeats=} ({n_protocol_repeats} simulation repeat(s) per transformation)\n")
 
     # DO
     write("Planning RBFE-Campaign:")

openfecli/commands/plan_rhfe_network.py

@@ -185,6 +185,7 @@ def plan_rhfe_network(molecules: List[str], yaml_settings: str, output_dir: str,
     if overwrite_charges:
         write("\tOverwriting partial charges")
     write("")
+    write(f"\t{n_protocol_repeats=} ({n_protocol_repeats} simulation repeat(s) per transformation)\n")
 
     # DO
     write("Planning RHFE-Campaign:")