Contributing to MDAnalysis

MDAnalysis is a free and open source project. It evolves and grows with the demands of its user base. The development team very much welcomes contributions from its users. Contributions can take many forms, such as:

  • bug reports or enhancement requests filed through the Issue Tracker

  • bug fixes

  • improvements to the code (speed, clarity, modernised code)

  • new features in the code

  • improvements and additions to documentation (including typo fixes)

  • improvements to the build systems

  • questions or discussions on `GitHub Discussions`_

The MDAnalysis community subscribes to a Code of Conduct that all community members agree and adhere to — please read it.

Important

The MDAnalysis and MDAnalysisTests packages are distributed under the GNU General Public License, version 2 (or any later version). This is a copyleft license: not only is MDAnalysis open-source, but all derivative work must be as well. Any code, documentation, or files that you contribute to MDAnalysis will also be made available under this license. Be sure that you are comfortable with that before you push additions to GitHub.

Parts of this page came from the Contributing to pandas guide.

Where to start?

All contributions, bug reports, bug fixes, documentation improvements, enhancements, and ideas are welcome.

If you are new to Git and version control, have a look at Version control, Git, and GitHub.

If you are looking to contribute a code or documentation fix, or core feature to MDAnalysis, and you are brand new to MDAnalysis or open-source development – we recommend going through the guides for contributing to the main codebase or the user guide.

If you are looking to contribute your own project or new addition to MDAnalysis, we encourage you to open an issue at the Issue Tracker or consider creating an MDAnalysis toolkit (MDAKit) . MDAKits are standalone packages that build on MDAnalysis to enhance its functionality. or solve specific scientific or technical problems. MDAKits can be optionally registered at the MDAKits registry to advertise to the broader MDAnalysis community. All packages on the registry are continuously tested against the latest and development versions of MDAnalysis.

For more on creating an MDAKit, please see the documentation on Making an MDAKit.

Version control, Git, and GitHub

Git is a version control system that allows many people to work together on a project. Working with Git can be one of the more daunting aspects of contributing to MDAnalysis. Sticking to the guidelines below will help keep the process straightforward and mostly trouble free. As always, if you are having difficulties please feel free to ask for help.

The code is hosted on GitHub. To contribute you will need to sign up for a free GitHub account.

Some great resources for learning Git:

Getting started with Git

GitHub has instructions for installing git, setting up your SSH key, and configuring git. All these steps need to be completed before you can work seamlessly between your local repository and GitHub.