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Added the Schnet interface
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kaka-zuumi committed May 4, 2024
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Expand Up @@ -15,6 +15,14 @@ conda create -n bisamplepsi4ase psi4 ase
conda activate bisamplepsi4ase
```

For the Schnet interface, we suggest creating a python virtual environment with the schnetpack package and activating it like so:
```
python -m venv .bisampleschnet
source .bisampleschnet/bin/activate
pip install schnetpack==1.0
```


For the QCEngine/GAMESS interface (which requires GAMESS pre-installed), we suggest creating a python virtual environment with four packages and activating it like so:
```
python -m venv .bisampleqcenginegamess
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