Step-by-step registration process

This page lists the step-by-step process for registering an MDAKit.

See also

For an example, see Part 7: Registering an MDAKit from the guided MDAKit cookiecutter example.

  1. Create a fork of the MDAKit repository, https://github.com/MDAnalysis/mdakits.

  2. Make a new branch (choose any name, but “add-my-awesome-mdakit” is a good one).

  3. Add a new folder under mdakits with the name of your MDAKit. Please note that this must match the name provided under the project_name entry of the metadata.yaml file.

  4. Add a metadata YAML file with your MDAKit’s details. Copy the template from mdakits/template/metadata.yaml and modify it. See the comments in the template file and the information here for more details.

  5. Create a Pull Request (PR) from your branch against the main branch of the MDAnalysis/mdakits repository. Add a title with the name of the kit (e.g. “register MyAwesomeTool”) and add a short description of your MDAKit. A number of tests should automatically start to run.

  6. Wait for the tests to pass (i.e., all results should be green and pass).

    • If there are problems at this stage (tests don’t pass and you don’t know where to start fixing the problem), add a comment to your PR with the text

      @MDAnalysis/mdakits-reviewers please help with tests.

      in order to notify the MDAnalysis team that you need assistance with fixing your submission.

    • If the tests passed, add a comment to your PR with the text

      @MDAnalysis/mdakits-reviewers, ready for review.

  7. Someone from the MDAnalysis team will review your Pull Request for fulfilling the requirements for an MDAKit and for any technical issues.

    They may ask for modifications so please check your PR regularly or enable GitHub notifications. Part of the registration process is to engage in a conversation with the MDAnalysis team. The PR cannot be merged until all relevant questions have been addressed.

  8. When your PR passes review, it will be merged and your MDAKit is registered - congrats!

Remember: You remain responsible for maintaining your code. The registry will continuously test your code but the MDAnalysis team cannot fix it for you - see Maintaining an MDAKit.

Note

The registry will alert you via GitHub issues when your tests start failing with newer versions of your code, MDAnalysis, or other dependencies. In this case your MDAKit will be displayed as broken in the registry. It is your responsibility to fix any relevant code in your package and (if necessary) make a new release of your code.