Briefly describe the purpose and content of this merge request. E.g. "Add structure generation constraints", or "Fix bug in energy parsing".
Mark with x when complete, or ~ if not applicable.
- I have read and followed the RAFFLE's contribution guidelines.
- Code is commented appropriately, and API docstrings follow NumPy or FORD style.
- ReadtheDocs documentation is added/updated (if applicable).
- Unit tests are added/updated (if applicable).
- Linked issue is resolved with a
closes #XXXXreference (if applicable).