Installation

IntegrAO works with Python >= 3.7. Please make sure you have the correct version of Python pre-installation.

1. Create a virtual environment

conda create -n integrAO python=3.7 -y
conda activate integrAO

2. Install Pytorch 2.1.0

pip install torch torchvision torchaudio

3. IntegrAO is available on PyPI. To install IntegrAO, run the following command

pip install integrao

For developing, clone this repo with following commands:

git clone https://github.com/bowang-lab/IntegrAO.git
cd IntegrAO
pip install -r requirement.txt