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Merge pull request #116 from MDIL-SNU/torch-version
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docs: update torch version
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YutackPark authored Oct 30, 2024
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Expand Up @@ -52,7 +52,7 @@ Supporting MD frameworks and its features. While all modes support both CPU and
## Installation

- Python >= 3.8
- PyTorch >= 1.12.0
- PyTorch >= 1.12.0, PyTorch < 2.5.0

Please install PyTorch from [`PyTorch official`](https://pytorch.org/get-started/locally/) before installing the SevenNet.
Note that for SevenNet, `torchvision` and `torchaudio` are redundant. You can safely exclude these packages from the installation commands.
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## Installation for LAMMPS

- PyTorch (same version as used for training)
- PyTorch < 2.5.0 (same version as used for training)
- LAMMPS version of 'stable_2Aug2023_update3' [`LAMMPS`](https://github.com/lammps/lammps)
- (Optional) [`CUDA-aware OpenMPI`](https://www.open-mpi.org/faq/?category=buildcuda) for parallel MD
- MKL-include
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