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Update README.md
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ilyes319 authored Feb 9, 2023
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Expand Up @@ -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

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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 [email protected]:ACEsuit/mace.git
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