From d892c89406b6c1a95bb645b2900d0d7499d41041 Mon Sep 17 00:00:00 2001 From: sakim8048 Date: Fri, 19 Apr 2024 19:08:25 -0700 Subject: [PATCH] IRC_obj_dict added to optional_params in task.py --- pynta/tasks.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pynta/tasks.py b/pynta/tasks.py index 61415698..89eb865a 100644 --- a/pynta/tasks.py +++ b/pynta/tasks.py @@ -470,7 +470,7 @@ 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"] + optional_params = ["out_path","spawn_jobs","nprocs","IRC_obj_dict"] 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()}