define IRC_obj_dict key value in run_task

pynta/tasks.py

@@ -470,13 +470,14 @@ class MolecularTSEstimate(FiretaskBase):
                         "name_to_adjlist_dict", "gratom_to_molecule_atom_maps",
                         "gratom_to_molecule_surface_atom_maps","irc_mode",
                         "vib_obj_dict","opt_obj_dict","nslab","Eharmtol","Eharmfiltertol","Ntsmin","max_num_hfsp_opts"]
-    optional_params = ["out_path","spawn_jobs","nprocs","IRC_obj_dict"]
+    optional_params = ["out_path","spawn_jobs","nprocs"]
     def run_task(self, fw_spec):
         gratom_to_molecule_atom_maps = {sm: {int(k):v for k,v in d.items()} for sm,d in self["gratom_to_molecule_atom_maps"].items()}
         gratom_to_molecule_surface_atom_maps = {sm: {int(k):v for k,v in d.items()} for sm,d in self["gratom_to_molecule_surface_atom_maps"].items()}
         out_path = self["out_path"] if "out_path" in self.keys() else ts_path
         spawn_jobs = self["spawn_jobs"] if "spawn_jobs" in self.keys() else False
         nprocs = self["nprocs"] if "nprocs" in self.keys() else 1
+        IRC_obj_dict = self["IRC_obj_dict"] if "IRC_obj_dict" in self.keys() else None
 
         ts_path = self["ts_path"]
         rxn = self["rxn"]
@@ -616,15 +617,7 @@ def run_task(self, fw_spec):
 
         if spawn_jobs:
             print(irc_mode)
-            if irc_mode == "skip":
-                ctask = MolecularCollect({"xyzs":xyzsout,"check_symm":True,"fw_generators": ["optimize_firework",["vibrations_firework"]],
-                        "fw_generator_dicts": [self["opt_obj_dict"],[self["vib_obj_dict"]]],
-                        "out_names": ["opt.xyz",["vib.json"]],"future_check_symms": [True,False], "label": "TS"+str(index)+"_"+rxn_name})
-                cfw = Firework([ctask],name="TS"+str(index)+"_"+rxn_name+"_collect",spec={"_allow_fizzled_parents": True, "_priority": 5})
-                newwf = Workflow([cfw],name='rxn_'+str(index)+str(rxn_name))
-                return FWAction(detours=newwf) #using detour allows us to inherit children from the original collect to the subsequent collects
-
-            else:
+            if irc_mode == "relaxed" or irc_mode == "fixed":
                 irc_obj_dict_forward = deepcopy(self["IRC_obj_dict"])
                 irc_obj_dict_forward["forward"] = True
                 irc_obj_dict_reverse = deepcopy(self["IRC_obj_dict"])
@@ -636,9 +629,18 @@ def run_task(self, fw_spec):
                 cfw = Firework([ctask],name="TS"+str(index)+"_"+rxn_name+"_collect",spec={"_allow_fizzled_parents": True, "_priority": 5})
                 newwf = Workflow([cfw],name='rxn_'+str(index)+str(rxn_name))
                 return FWAction(detours=newwf) #using detour allows us to inherit children from the original collect to the subsequent collects
+
+            #if irc_mode == "skip":
+            else:
+                ctask = MolecularCollect({"xyzs":xyzsout,"check_symm":True,"fw_generators": ["optimize_firework",["vibrations_firework"]],
+                        "fw_generator_dicts": [self["opt_obj_dict"],[self["vib_obj_dict"]]],
+                        "out_names": ["opt.xyz",["vib.json"]],"future_check_symms": [True,False], "label": "TS"+str(index)+"_"+rxn_name})
+                cfw = Firework([ctask],name="TS"+str(index)+"_"+rxn_name+"_collect",spec={"_allow_fizzled_parents": True, "_priority": 5})
+                newwf = Workflow([cfw],name='rxn_'+str(index)+str(rxn_name))
+                return FWAction(detours=newwf) #using detour allows us to inherit children from the original collect to the subsequent collects
         else:
             return FWAction()
-            
+
 def collect_firework(xyzs,check_symm,fw_generators,fw_generator_dicts,out_names,future_check_symms,parents=[],label="",allow_fizzled_parents=False):
     task = MolecularCollect({"xyzs": xyzs, "check_symm": check_symm, "fw_generators": fw_generators,
         "fw_generator_dicts": fw_generator_dicts, "out_names": out_names, "future_check_symms": future_check_symms, "label": label})