Currently, it's not possible to debug the ORCA post-processing part appropriately since this might be visible only after several hundred trials. -> Increasing the verbosity level is not a good option.
What we want to have
Debug flag for each step
Example: debug_orca: All xtb iterations are not printed and conducted in parallel, but if a single molecule enters the post-processing step, the verbosity is increased and the calculation stopped (if desired).
Currently, it's not possible to debug the ORCA post-processing part appropriately since this might be visible only after several hundred trials. -> Increasing the verbosity level is not a good option.
What we want to have
debug_orca: Allxtbiterations are not printed and conducted in parallel, but if a single molecule enters the post-processing step, the verbosity is increased and the calculation stopped (if desired).