Troubleshooting

Although we are trying to make creating a MDAKit straightforward, things can still go wrong. This page collects recipes and notes on how to fix problems with MDAKits.

If you have a problem and you can’t find an answer here or in the other documentation on this site, please get in touch via MDAnalysis GitHub Discussions.

Failures during MDAKit registration PR

generate_matrix step fails

When you submit your MDAKit registration PR, the continuous integration (CI) tests will run. As part of this, the generate_matrix step will attempt to identify which mdakits recipes have changed and run their respective CI steps. You should look at the results of the CI and if it failed (red) then you should look more closely into the output. In particular, if the generate_matrix step fails with an error similar to the following (the commit hashes will differ):

Base commit: a1be0b27fe3828dbbb389d0ce01e0e9f1a986134
Head commit: ae10b54c38a2f68e3ac7769321b4b5c8f265655c
Error: The head commit for this pull_request event is not ahead of the base commit. Please submit an issue on this action's GitHub repo.

then you need to update the main branch of the registry in your fork of the mdakits repository and merge it into your registration branch.

For example, if your branch is named register-mykit then you could do the following.

1. Sync fork in your GitHub view of your forked MDAKits repository. This pulls in any changes that have accrued in the main branch since you submitted your PR.

2. Merge these changes into your branch by pulling these changes and merging:

   git switch main
   git pull
   git switch register-mykit    # change to your branch name
   git merge main
   git push
   

This should update the PR and make the checks run again.