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Warning on float64 training with PyTorch 2.1 #306

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Jan 24, 2024
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Warning on float64 training with PyTorch 2.1 #306

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Warning on float64 training with PyTorch 2.1
ilyes319 Jan 24, 2024
480f511
Merge pull request #305 from ACEsuit/ilyes319-patch-3
ilyes319 Jan 24, 2024
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6 changes: 3 additions & 3 deletions README.md
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Expand Up @@ -45,7 +45,7 @@ A partial documentation is available at: https://mace-docs.readthedocs.io
Requirements:

- Python >= 3.7
- [PyTorch](https://pytorch.org/) >= 1.12
- [PyTorch](https://pytorch.org/) >= 1.12 **(training with float64 is not supported with PyTorch 2.1)**.

(for openMM, use Python = 3.9)

Expand All @@ -55,7 +55,7 @@ To install via `pip`, follow the steps below:

```sh
pip install --upgrade pip
pip install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu118
pip install torch==2.0.1 torchvision==0.15.2 torchaudio==2.0.2 --index-url https://download.pytorch.org/whl/cu118
pip install mace-torch
```

Expand Down Expand Up @@ -91,7 +91,7 @@ python -m venv mace-venv
source mace-venv/bin/activate

# Install PyTorch (for example, for CUDA 11.6 [cu116])
pip3 install torch torchvision torchaudio --extra-index-url https://download.pytorch.org/whl/cu116
pip3 install torch==2.0.1 torchvision==0.15.2 torchaudio==2.0.2 --index-url https://download.pytorch.org/whl/cu118

# Clone and install MACE (and all required packages)
git clone https://github.com/ACEsuit/mace.git
Expand Down