Dealing with hydride ligands

[lmoranglez]

I am currently using your code to build models with hydride ligands. I noticed that the 'relax' parameter is set to 'False' when hydrides are detected as SMILES (in io_process_input.py, lines 427 and 446). Could you please clarify the reasoning behind this decision? Does setting the 'relax' parameter to 'False' help to avoid significant convergence issues during the xtb optimization step?
Thank you for your assistance.

[mgt16-LANL]

Hi lmoranglez! Your intuition about it is generally correct. With XTB it would more often than not tend to move the hydride off the metal center and run into XTB calculations crashing ~1/2 the time. I am happy to add an option to override this default, like I had done for the oxo groups if you think it would be useful.