diff --git a/pyTEST_Example/main_xtb.py b/pyTEST_Example/main_xtb.py index 014df00..77c5c96 100644 --- a/pyTEST_Example/main_xtb.py +++ b/pyTEST_Example/main_xtb.py @@ -577,6 +577,8 @@ def run_gsm_by_pysis(rxns, logging_queue): key=[j for j in i.rxn_conf.keys()] print(f"rxn: {i}, i.rxn_conf.keys: {key}\n") for j in key: + name=f"{conf_output}/{i.reactant_inchi}_{i.id}_{j}.xyz" + write_reaction(i.reactant.elements, i.rxn_conf[j]["R"], i.rxn_conf[j]["P"], filename=name) print(f"key: {j}\n") rxn_ind=f"{i.reactant_inchi}_{i.id}_{j}" wf=f"{scratch}/{rxn_ind}" @@ -1025,7 +1027,7 @@ def run_enumeration(input_mol, args=dict()): print(f"{len(products)} cleaned products after find_lewis() filtering") rxn=[] for count_i, i in enumerate(products): - R=reaction(reactant, i, args=args, opt=True) + R=reaction(reactant, i, args=args, opt_P=True) rxn.append(R) return rxn