diff --git a/pygsm/wrappers/main.py b/pygsm/wrappers/main.py index dd84e6a..4ffaa38 100644 --- a/pygsm/wrappers/main.py +++ b/pygsm/wrappers/main.py @@ -283,6 +283,7 @@ def create_lot(inpfileq: dict, geom): xTB_Hamiltonian=inpfileq['xTB_Hamiltonian'], xTB_accuracy=inpfileq['xTB_accuracy'], xTB_electronic_temperature=inpfileq['xTB_electronic_temperature'], + **lot_options ) else: est_package = importlib.import_module("pygsm.level_of_theories." + lot_name.lower()) @@ -703,14 +704,14 @@ def main(): manage_xyz.write_xyz(f'meci_{gsm.ID}.xyz', gsm.nodes[gsm.nR].geometry) if not gsm.end_early: - manage_xyz.write_xyz(f'TSnode_{gsm.ID}.xyz', gsm.nodes[gsm.TSnode].geometry) + manage_xyz.write_xyz(f'TSnode.xyz', gsm.nodes[gsm.TSnode].geometry) else: post_processing( gsm, analyze_ICs=inpfileq["dont_analyze_ICs"], have_TS=True, ) - manage_xyz.write_xyz(f'TSnode_{gsm.ID}.xyz', gsm.nodes[gsm.TSnode].geometry) + manage_xyz.write_xyz(f'TSnode.xyz', gsm.nodes[gsm.TSnode].geometry) cleanup_scratch(gsm.ID)