Rubén Laplaza

I was wrongly assuming stuff. The passing seems to be proper, but atoms near the PBC borders experience weird forces (as described in https://github.com/grimme-lab/xtb/issues/257 ), which sometimes lead to immediate...

Just a quick update: it's definitely still breaking in 6.2.0, therefore its a more intricate thing for sure. Whenever you tackle it, let me know and I'll try to help...

Some tests for the record, all with the GFN0 hamiltonian: - In XTB 6.2.0, displacing a geometry wrt the cell does **not** result in changes in the initial gradient, but...

Is there any update/fix for this? I think I have the same issue through the browser interface and its also probably due to having too many repos (I manage several...