Guided Example: Building an RMSF analysis Kit

In this section, we provide a guided example for creating an MDAKit using the MDAKit cookiecutter. A video walk-through of this tutorial is available on YouTube:

We will create a kit for RMSF analysis, replicating the functionality of the RMSF analysis class in the core library.

First, let’s refresh ourselves on the requirements for a ‘registerable’ kit. In brief:

MDAKit requirements

  1. Uses MDAnalysis

  2. Open source + OSI license

  3. Versioned + on a version-controlled repository

  4. Designated authors and maintainers

  5. (At least) minimal documentation

  6. (At least) minimal regression tests

  7. Installable as a standard package

  8. (Recommended) community information available

  9. (Recommended) available on a package distribution platform

Below are the steps we’ll go through to create our MDAKit. We’ll check back in after each part to see how we’re progressing through these requirements!

Steps for creating an MDAKit from the cookiecutter