From 568941b1d20e6ea4bd02cfbec774a894cd514169 Mon Sep 17 00:00:00 2001 From: sakim8048 Date: Wed, 3 Apr 2024 10:10:29 -0700 Subject: [PATCH] Add machine keyword to pynta object --- pynta/main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pynta/main.py b/pynta/main.py index bb4be5b0..477e8584 100644 --- a/pynta/main.py +++ b/pynta/main.py @@ -500,7 +500,7 @@ def setup_transition_states(self,adsorbates_finished=False): "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()}, "nslab":self.nslab,"Eharmtol":self.Eharmtol,"Eharmfiltertol":self.Eharmfiltertol,"Ntsmin":self.Ntsmin, - "max_num_hfsp_opts":self.max_num_hfsp_opts}) + "max_num_hfsp_opts":self.max_num_hfsp_opts, "acat_tol": self.acat_tol, "emt_metal": self.emt_metal}) reactants = rxn["reactant_names"] products = rxn["product_names"] parents = []