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Update README.rst
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@juliawestermayr
juliawestermayr authored May 12, 2022
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Expand Up @@ -71,3 +71,6 @@ Example for installing Libmbd on Cray:
4. Upgrade pip via ``pip install --upgrade pip setuptools wheel``

5. Install SchNetPack and Spk-vdw (this repository) as outlined above.


The tagged version v0.1 was used for arXiv:2202.13009v1 and for tutorials provided on figshare: https://figshare.com/articles/software/SchNet_vdW/19134602

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