theochem/PyCI

Stabilize code and release new version in accordance with paper release and the end of the course

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Todo

  • Clean up the contributed code from the course. I've just been doing black -l 100 on my own Python files so far, but I will add some proper pre-commit hooks to take care of this once the course is done.
  • Improve C++ code comments.
  • Bump version number to 0.7.0.
  • Include in the README and website a section like the following with a bibtex entry once the paper is published:
    Citing PyCI:
    -----------------
    Please cite PyCI in accordance with the following if you use it for published research:
    @article{2024pyci
    ...
    }

I would also appreciate others' thoughts on what should be done during this time.