Cookiecutter for MDAnalysis-based packages

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!

Examples of generated "cookie" repositories can be found in the branches of https://github.com/MDAnalysis/mdakit-cookie. This repository is automatically updated by CI in this cookiecutter repository.

Requirements

Python 3.9+
Cookiecutter 2+
Git

Usage

With cookiecutter installed, execute the following command inside the folder you want to create the skeletal repository. Follow the prompts or hit enter for the default options.

cookiecutter gh:MDAnalysis/cookiecutter-mdakit

Please see our documentation for more details on how to use the cookiecutter.

Acknowledgments

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.