diff --git a/t3/utils/writer.py b/t3/utils/writer.py index f8e2a75e..fbf92c85 100644 --- a/t3/utils/writer.py +++ b/t3/utils/writer.py @@ -246,7 +246,7 @@ def write_rmg_input_file(rmg: dict, maximumAtoms=${max_atoms}, ) """ - pdep['method'] = METHOD_MAP[pdep['method']] + pdep['method'] = pdep['method'] if pdep['method'] in list(METHOD_MAP.values()) else METHOD_MAP[pdep['method']] pdep['T_min'], pdep['T_max'], pdep['T_count'] = pdep['T'] pdep['P_min'], pdep['P_max'], pdep['P_count'] = pdep['P'] pdep['T_count'], pdep['P_count'] = int(pdep['T_count']), int(pdep['P_count'])