delete empty IRC_obj_dict

zadorlab · Apr 15, 2024 · 5de1100 · 5de1100
1 parent f7abdc9
commit 5de1100
Showing 1 changed file with 0 additions and 2 deletions.
diff --git a/pynta/main.py b/pynta/main.py
@@ -487,7 +487,6 @@ def setup_transition_states(self,adsorbates_finished=False):
             else:
                 print("==Skip IRC: IRC is not conducted==")
                 logger.info("==Skip IRC: IRC is not conducted==")
-                IRC_obj_dict = {}
 
             ts_path = os.path.join(self.path,"TS"+str(i))
             os.makedirs(ts_path)
@@ -502,7 +501,6 @@ def setup_transition_states(self,adsorbates_finished=False):
             reactants = rxn["reactant_names"]
             products = rxn["product_names"]
             parents = []
-
             if not adsorbates_finished:
                 for m in reactants+products:
                     parents.extend(self.adsorbate_fw_dict[m])