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.