Installation

pip installation

JAXChem requires the following packages.

  • JAX (jax==0.1.69, jaxlib==0.1.47)

  • Haiku (==0.0.1)

  • typing-extensions (>=3.7.4)

First, you have to install JAX. Please confirm how to install JAX from here.
After installing JAX, please run the following commands.
// install jaxchem
$ pip install git+https://github.com/deepchem/jaxchem

docker installation

Please run the following commands.

$ git clone https://github.com/deepchem/jaxchem.git
$ cd jaxchem
$ docker build . -t jaxchem