diff --git a/README.md b/README.md index 38f4ddf9..503d4ffd 100644 --- a/README.md +++ b/README.md @@ -7,7 +7,9 @@ Ilyes Batatia, Gregor Simm, and David Kovacs. Requirements: * Python >= 3.7 -* [PyTorch](https://pytorch.org/) >= 1.8 +* [PyTorch](https://pytorch.org/) >= 1.12 + +(for openMM, use Python = 3.9) ### conda installation @@ -36,8 +38,8 @@ To install via `pip`, follow the steps below: python -m venv mace-venv source mace-venv/bin/activate -# Install PyTorch (for example, for CUDA 10.2 [cu102]) -pip install torch==1.8.2 --extra-index-url "https://download.pytorch.org/whl/lts/1.8/cu102" +# Install PyTorch (for example, for CUDA 11.6 [cu116]) +pip3 install torch torchvision torchaudio --extra-index-url https://download.pytorch.org/whl/cu116 # Clone and install MACE (and all required packages) git clone git@github.com:ACEsuit/mace.git