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isayev / ASE_ANI

ANI-1 neural net potential with python interface (ASE)
MIT License
220 stars 56 forks source link

support for CUDA/11.7.0 #41

Open pojeda opened 1 year ago

pojeda commented 1 year ago

Hi,

I wonder if there are some guidelines to build ASE_INI with CUDA/11.7.0 and python 3.9.6? CUDA 9 is not longer supported in our HPC center. Thanks.

isayev commented 1 year ago

Hey, @pojeda if you use our pytorch implementation https://github.com/aiqm/torchani everything will work smoothly This repo is deprecated

ghutchis commented 1 year ago

@isayev - something to consider: https://docs.github.com/en/repositories/archiving-a-github-repository/archiving-repositories

It might also be worth changing the README here to point to torchani