diff --git a/README.md b/README.md index 66d72e0..12ffc9b 100644 --- a/README.md +++ b/README.md @@ -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