Cookiecutter for MDAnalysis-based packages

Cookiecutter-MDAKit version: 0.1

A cookiecutter template for those interested in developing packages based on MDAnalysis. Starting repositories can be created from this template so you can focus on what’s important: the science!

  • Python-centric skeletal structure with initial module files

  • Pre-configured for installation and packaging

  • Pre-configured Window, Linux, and OSX continuous integration on GitHub Actions

  • Choice of dependency locations through conda-forge, default conda, or pip

  • Basic testing structure with PyTest

  • Automatic git initialization + tag

  • GitHub Hooks

  • Automatic package version control with versioningit

  • Sample data inclusion with packaging instructions

  • Basic documentation structure powered by Sphinx


This cookiecutter is developed by MDAnalysis, based heavily off the Cookiecutter for Computational Molecular Sciences (CMS) Python Packages by Levi N. Naden and Jessica A. Nash from the Molecular Sciences Software Institute (MolSSI) and Daniel G. A. Smith of ENTOS.

The development of this repository is supported by a grant from the Chan Zuckerberg Initiative under an EOSS4 award.