Create 1.2 release - Githubissues

openmm / openmm-ml

High level API for using machine learning models in OpenMM simulations

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Create 1.2 release #82

Closed peastman closed 5 months ago

peastman commented 5 months ago

It's been quite a while since the last official release, and there have been some important changes since then, such as support for MACE models. Shall we create a new release? Are there any pending changes that really need to be done first?

JMorado commented 5 months ago

I think it makes sense to create a new release that includes the latest changes!

As for pending changes, the only one on my side is the support for models generated through NequIP/Allegro. Although the implementation seems to be stable, I think it's okay not to merge it right now for further testing and only include it in future releases.