Installation as Python project?

[ElliottKasoar]

Is there any plan to allow this repository (or any of the subdirectories, in particular https://github.com/IBM/materials/tree/main/models/pos_egnn) to be installed as a project, through the addition of a setup.py or pyproject.toml file, and potentially even publishing to PyPI?

I develop a package that interfaces with various MLIP calculators (https://github.com/stfc/janus-core), and we would love to include support for the PosEGNNCalculator, but I'm not aware of a sensible way to do this currently.

[neumannrf]

Hi @ElliottKasoar ! Thank you for your interest in our model.

We are working on a manuscript containing improvements, benchmarks and applications of pos_egnn as a machine-learning potential. Once we publish the preprint, we will update the GitHub and HuggingFace repositories with the latest code/weights. We will consider your request and plan for a separate release of pos_egnn as a pip-installable package when we make all those changes.

Please watch this issue and the repo as a whole to be notified when this happens. I am talking about August~September-ish.