theochem / theochem/PyCI

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

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Dominant language
C++
Stars
35
Forks
15
PR merge metrics
No merged PRs in 30d

Description

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.

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Review the contributed Python files, C++ code comments, README, and website described in the checklist; the issue mentions black -l 100 and planned pre-commit hooks as starting points. Done means the contributed code is cleaned up, the version is 0.7.0, and the README and website contain the paper's BibTeX citation once available.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp, python
Domain
documentation, release, tooling
Issue type
Refactor
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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