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IRC_obj_dict added to optional_params in task.py
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sakim8048 committed Apr 20, 2024
1 parent 8ad4ec6 commit d892c89
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion pynta/tasks.py
Original file line number Diff line number Diff line change
Expand Up @@ -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()}
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