To set up a Python environment, you can manually build your own environment. However, we recommend preparing Conda settings. All the steps are based on the implementation of Conda settings, which can be found here. If you already have your own Python environment, you just need to conduct step 4.
1) To set up a Python environment, you can manually build your own environment, but we recommend preparing Conda settings first. For installation instructions, please refer to this Conda link.
2) Create a Conda environment for building a Python 3.9 environment.
conda create -n almomd python=3.9
3) Activate the environment. Whenever you want to use this code package, please type this command to activate the environment later.
conda activate almomd
4) Install the FHI-vibes. Follow the instructions on the linked website.
5) Install the NequIP or So3krates. Follow the instructions on the linked website.
6) Get the ALmoMD from github and install it.
git clone https://github.com/keysongkang/ALmoMD.git
cd ALmoMD
pip install .