Ilias Chair

Hi, I am using ASE 3.23.0 and Numpy 1.26.4. So this is probably not the source of the error. I've modified `nn_pes.py` s.t. the `Nn_surr` class wraps the `OCPCalculator` class...

Hello, I'm continuing to work on integrating `Kinbot` with my `NN PES` and have run into two new problems that I can't resolve on my own. The first involves an...

Hello again, Here’s a little update. I believe I managed to fix the first issue regarding the NaN values by merging the [pull request](https://github.com/zadorlab/sella/pull/46) on the `Sella` GitHub page into...

Bug was indeed caused by ASE and patched in a recent merge: https://gitlab.com/ase/ase/-/issues/1617 Closing issue now