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choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
https://docs.espaloma.org/en/latest/
MIT License
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Add `get_newest_model` funtion #168

Closed mikemhenry closed 11 months ago

mikemhenry commented 11 months ago

We will use github "latest" release feature

https://github.com/choderalab/espaloma/releases/latest

and have two names for the model:

espaloma-VERSION.pt and espaloma-latest.pt

that way the URL pointing to

https://github.com/choderalab/espaloma/releases/latest/download/espaloma-latest.pt

will always be correct :)

mikemhenry commented 11 months ago

I will let a user specify where they would like to download the model, but I am thinking we could have a default .espaloma folder, and I will setup an envar for this as well so people can save them all in the same location.

@yuanqing-wang is there any metadata in the .pt file? I was thinking we should encode at least the version in the metadata if we can, then when loading a model we could do a quick check to see if the version matches/is compatible.

mikemhenry commented 11 months ago

Resolved with PR #172