Jdft sets

[soge8904]

Summary

Include a summary of major changes in bullet points:

• Feature 1
• Fix 1

Additional dependencies introduced (if any)

• List all new dependencies needed and justify why. While adding dependencies that bring significantly useful functionality is perfectly fine, adding ones that add trivial functionality, e.g., to use one single easily implementable function, is frowned upon. Justify why that dependency is needed. Especially frowned upon are circular dependencies.

TODO (if any)

If this is a work-in-progress, write something about what else needs to be done.

• Feature 1 supports A, but not B.

Checklist

Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request title.

Before a pull request can be merged, the following items must be checked:

• [ ] Code is in the standard Python style. The easiest way to handle this is to run the following in the correct sequence on your local machine. Start with running ruff and ruff format on your new code. This will automatically reformat your code to PEP8 conventions and fix many linting issues.
• [ ] Doc strings have been added in the Numpy docstring format. Run ruff on your code.
• [ ] Type annotations are highly encouraged. Run mypy to type check your code.
• [ ] Tests have been added for any new functionality or bug fixes.
• [ ] All linting and tests pass.

Note that the CI system will run all the above checks. But it will be much more efficient if you already fix most errors prior to submitting the PR. It is highly recommended that you use the pre-commit hook provided in the repository. Simply run pre-commit install and a check will be run prior to allowing commits.

[soge8904]

Sorry I meant to send this to my own repo.