Reporting Bugs#

If you encounter unexpected behaviour or believe you have found a bug in SimpNMR, we appreciate you letting us know – this helps us improve the code for everyone.

A bug report should describe reproducible incorrect behaviour of the software. Questions about usage, configuration, or expected behaviour should be directed to the documentation or discussion channels rather than reported as bugs.

Before opening an issue#

Before reporting a bug, please ensure that:

  1. Make sure you are using the latest version of SimpNMR:

    pip install --upgrade simpnmr

  2. Check the FAQ page to see whether the issue has already been described, is caused by an input configuration error, or has a known workaround.

If the problem persists and is not addressed in the FAQ, please open a GitLab Issue instead of emailing individual developers. Using the issue tracker makes it easier for us to keep track of problems and their fixes.

To make it easier to investigate and reproduce the issue, please use the issue template provided on the “Create new issue” page and include as much of the following information as possible:

  1. Versions of Python and SimpNMR (for example, from python --version and pip show simpnmr).

  2. Your operating system and how SimpNMR was installed (e.g. system Python, virtual environment, conda environment).

  3. The relevant YAML configuration file(s) and any associated input data, or a minimal working example that reproduces the problem.

  4. The exact command(s) you ran, or a minimal code snippet if you are using the Python API.

  5. The full error message and/or any unexpected output produced by SimpNMR.

Providing this information up front saves time on follow-up questions and helps us resolve issues more quickly.

What not to include#

Please avoid the following when reporting bugs:

  • Screenshots of error messages instead of plain text.

  • Partial logs that omit the original error traceback.

  • Large private or unpublished datasets without a minimal reproducible example.