A post-processor for Orca 5 and other packages You can find examples on how to perform various tasks in testing_script.py
Version 1.0.0 Multiple single points with and without geometry optimization + hessian to excel Support to write single point calculations to format that is suitable for PiNN training
Version 1.1.0 TS analysis added: optTS job in each folder will be analyzed and determined if the job should be continued Automatic Optimization implemented