fix typo (case sensitive)

zadorlab · Apr 15, 2024 · 653e858 · 653e858
1 parent babb3e0
commit 653e858
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/pynta/main.py b/pynta/main.py
@@ -485,15 +485,16 @@ def setup_transition_states(self,adsorbates_finished=False):
                     "run_kwargs": {"fmax" : self.fmaxopt, "steps" : 70},"constraints": ["freeze up to {}".format(self.freeze_ind)]}
         # if irc_mode = "skip" : do not conduct IRC
             else:
-                self.irc_mode = "skip"
                 print("==Skip IRC: IRC is not conducted==")
                 logger.info("==Skip IRC: IRC is not conducted==")
+                IRC_obj_dict = {}
+                pass
 
             ts_path = os.path.join(self.path,"TS"+str(i))
             os.makedirs(ts_path)
             ts_task = MolecularTSEstimate({"rxn": rxn,"ts_path": ts_path,"slab_path": self.slab_path,"adsorbates_path": os.path.join(self.path,"Adsorbates"),
                     "rxns_file": self.rxns_file,"path": self.path,"metal": self.metal,"facet": self.surface_type, "out_path": ts_path, "irc_mode": self.irc_mode,
-                    "spawn_jobs": True, "opt_obj_dict": opt_obj_dict, "vib_obj_dict": vib_obj_dict,
+                    "spawn_jobs": True, "opt_obj_dict": opt_obj_dict, "vib_obj_dict": vib_obj_dict, "IRC_obj_dict": IRC_obj_dict,
                     "nprocs": 48, "name_to_adjlist_dict": self.name_to_adjlist_dict,
                     "gratom_to_molecule_atom_maps":{sm: {str(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: {str(k):v for k,v in d.items()} for sm,d in self.gratom_to_molecule_surface_atom_maps.items()},