diff --git a/pynta/postprocessing.py b/pynta/postprocessing.py index 2bcab794..23ab75b7 100644 --- a/pynta/postprocessing.py +++ b/pynta/postprocessing.py @@ -278,6 +278,7 @@ def get_reactant_products_energy(ts_path,reactants,products): for key,val in dr.items(): if val and val < Emin: ind = key + Emin = val if ind == -1: rthermos = [] break @@ -293,6 +294,7 @@ def get_reactant_products_energy(ts_path,reactants,products): for key,val in dp.items(): if val and val < Emin: ind = key + Emin = val if ind == -1: pthermos = [] break