mhellstr

If I use the ASE interface on Windows I get the below error. It works fine if I comment out the line with `prepare_parallel()` in SGDMLCalculator (such that I run...

I'm unable to train models, getting the below error for the specified version and command sgdml 1.0.2 [Python 3.8.12, NumPy 1.24.4, SciPy 1.8.0, PyTorch 1.13.1+cu117, ASE 3.22.1] python bin/sgdml all...

python example fails for 3-body parameters

1

On the development version: The example in chimesFF/examples/python works, but if I try to switch out the parameter set to any parameters including 3-body terms I get Segmentation fault (core...

use less CPU for animations

3

This page https://3dmol.org/doc/index.html uses 400% CPU on my machine which seems a bit excessive. The same happens for any animation, which means I'm not comfortable putting them on my website....