albert

Hello, This should be fine, as your log file shows only one failure, which is with **numsa/cds**. This is a known issue.

Hi, Yes, there were some race conditions in the previous version. Have you tested xtb version 6.7.0?

Hi, The issue you're experiencing with transition metals in GFN2-xTB is a known problem, primarily due to the multipole electrostatic term. I recommend using GFN1-xTB instead (I've already tested it...

Hello, I look through the issues time to time, but it is better to address the person who implemented the docking. @cplett, could you have a look at this?