Warnings and Caveats from the Cookiecutter

We encourage users to look at the parent Computational Molecular Sciences Cookiecutter as ways to template their own output projects from the Cookiecutter. However, there are a few things the parent does to make the illustration work, but should probably not be followed in your projects. These are mostly because the parent has to simulate an output, then test the output of the cookiecutter, which is something you will not have to do with your project… Unless you are making a Cookiecutter which makes Cookiecutters, but that is beyond the scope of this project.

Continuous Integration (CI) Caveats

The parent Cookiecutter must emulate the the process of creating and running tests, while in its own tests. Since GitHub Actions are not intended to do this, we have to do some trickery to approximate the YAML output files after executing the Cookiecutter, and then compare the real outputs to stored references. This is something you, the user of this Cookiecutter, should not have to worry about and can instead just use GitHub Actions as intend.

Writing helpful documentation

The primary documentation for this Cookiecutter is mostly just a copy of the main README.md file. Your docs should be more detailed in ways the README.md cannot. The README.md file is rendered by GitHub, but will (should) not contain all of the detailed instructions, settings, applications, benchmarking which can be elaborated on in full documentations.