Installation

Requirements: * Python >= 3.7 * [PyTorch](https://pytorch.org/) >= 1.12

(for openMM, use Python = 3.9)

pip installation

To install via pip, follow the steps below:

pip install --upgrade pip
pip install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu118
pip install mace-torch

For CPU or MPS (Apple Silicon) installation, use pip install torch torchvision torchaudio instead.

conda installation

If you do not have CUDA pre-installed, it is recommended to follow the conda installation process:

# Create a virtual environment and activate it
conda create mace_env
conda activate mace_env

# Install PyTorch
conda install pytorch torchvision torchaudio pytorch-cuda=11.6 -c pytorch -c nvidia

# (optional) Install MACE's dependencies from Conda as well
conda install numpy scipy matplotlib ase opt_einsum prettytable pandas e3nn

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

pip installation from source

To install via pip, follow the steps below:

# Create a virtual environment and activate it
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

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

Note: The homonymous package on PyPI has nothing to do with this one.