Make iteration an optional arg for write_rmg_input_file()

Author: alongd

t3/simulate/rmg_constantTP.py

@@ -116,7 +116,6 @@ def set_up(self):
         write_rmg_input_file(
             rmg=self.generate_rmg_reactors_for_simulation(),
             t3=self.t3,
-            iteration=1,  # Does not matter for simulating or computing SA.
             path=self.rmg_input_file,
             walltime=self.t3['options']['max_RMG_walltime'],
         )

t3/utils/writer.py

@@ -18,8 +18,8 @@
 
 def write_rmg_input_file(rmg: dict,
                          t3: dict,
-                         iteration: int,
                          path: str,
+                         iteration: int = 1,
                          walltime: str = '00:00:00:00',
                          ):
     """
@@ -29,8 +29,9 @@ def write_rmg_input_file(rmg: dict,
     Args:
         rmg (dict): The arguments to write in a keyword argument dictionary format.
         t3 (dict): The T3 arguments in a keyword argument dictionary format. Includes atol and rtol for SA.
-        iteration (int): The T3 iteration, used to determine ``core_tolerance`` and ``tolerance_interrupt_simulation``.
         path (str): The path where the RMG input file should be saved.
+        iteration (int, optional): The T3 iteration, used to determine ``core_tolerance`` and
+                                   ``tolerance_interrupt_simulation``. Does not matter for simulating or computing SA.
         walltime (str, optional): The time cap for an RMG run. Should pass here t3['options']['max_RMG_walltime']
     """
     rmg = rmg.copy()