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MDIL-SNU / SevenNet

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
https://pubs.acs.org/doi/10.1021/acs.jctc.4c00190
GNU General Public License v3.0
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New PyPI release #96

Closed janosh closed 2 months ago

janosh commented 2 months ago

version 0.9.3 was yanked due to a bug in e3gnn_parallel a few days ago. since that was the only pypi release for the sevenn package, downstream CIs are now failing. could we get a new release?

YutackPark commented 2 months ago

Just uploaded v0.9.3.post1. Exactly the same as before but fixed e3gnn_parallel and updated version (can be accessed as sevenn.version)

Reference tag: https://github.com/MDIL-SNU/SevenNet/releases/tag/v0.9.3.post1

janosh commented 2 months ago

@YutackPark thanks for the quick fix! 👍