As the first step to getting the package on conda-forge (#13) I have made it installable which involved some reorganisation of the files into folders which made sense to me but very happy to change them if needed. I have also exposed a helper function to make it easy to use the models from python once the package is installed, see the README.md updates on how this works.

Questions

[ ] Do we need to expose the ASE and pysisyphus optimisation scripts as CLI entry points?
[ ] Should we have a simple CI test which ensures the models can be loaded and that the calculators work as expected?
[ ] Should we expose the ability to load the individual models not just the ensemble models?

isayevlab / AIMNet2

Make installable #18

Questions