The Psi4 container is one of the simplest, it uses the Python 3 Conda based image as a base, and then installs Psi4 from the Conda package provided by the Psi4 project. The Python driver script is then set as the entry point, and acts as the gatekeeper for getting data into and out of the container. When new releases are made updated images can be made. The NWChem container is a little more complex as it clones the git repository of a fork of the NWChem codebase that supports JSON output, it then uses Avogadro to translate that output to Chemical JSON. An example of running one of the containers is shown below.