Clarify the representation of (generalized) contractions in docstrings

[tovrstra]

This PR attempts to fix a task in #256 (It draws some inspiration from #175. I'm trying to improve terminology and naming before continuing with #191.)

I've considered changing some names, but could not come up with anything worthwhile at this stage. For example, I considered renaming ncon to ngen for the number of generalized contractions, but the result was less intuitive.

I'll YOLO-merge this on Wednesday, July 10, unless reviewed earlier.

Summary by Sourcery

This pull request improves the clarity and detail of the docstrings for the Shell and MolecularBasis classes, providing better explanations of generalized contractions and their attributes.

• Documentation:
  • Enhanced the docstring for the Shell class to provide a more detailed explanation of generalized contracted Gaussian basis functions, including examples and additional context.
  • Clarified the description of the angmoms attribute in the Shell class, explaining the difference between ordinary and generalized contractions.
  • Improved the docstring for the kinds attribute in the Shell class to specify the shape and normalization assumptions of the coefficients.
  • Updated the ncon property docstring in the Shell class to better describe the concept of generalized contractions and provide examples.
  • Refined the docstring for the MolecularBasis class to specify that it is a collection of contracted shells.

[sourcery-ai]

Reviewer's Guide by Sourcery

This pull request improves the clarity and detail of the docstrings for the Shell and MolecularBasis classes in the iodata/basis.py file. The changes focus on providing a more comprehensive explanation of generalized contractions, including detailed descriptions of attributes, examples, and notes on basis set conventions.

File-Level Changes

Files	Changes
iodata/basis.py	Enhanced the docstrings for the Shell and MolecularBasis classes to provide more detailed explanations of generalized contractions and their attributes, including examples and notes on basis set conventions.

---

Tips

• Trigger a new Sourcery review by commenting @sourcery-ai review on the pull request.
• Continue your discussion with Sourcery by replying directly to review comments.
• You can change your review settings at any time by accessing your dashboard:
  • Enable or disable the Sourcery-generated pull request summary or reviewer's guide;
  • Change the review language;
• You can always contact us if you have any questions or feedback.

[deepsource-io]

Here's the code health analysis summary for commits f520645..5663ba4. View details on DeepSource ↗.

Analysis Summary

Analyzer	Status	Summary	Link
Shell	✅ Success		View Check ↗
Python	✅ Success		View Check ↗

---

💡 If you’re a repository administrator, you can configure the quality gates from the settings.

[sourcery-ai]

Hey @tovrstra - I've reviewed your changes and they look great!

Here's what I looked at during the review

• 🟡 General issues: 1 issue found
• 🟢 Security: all looks good
• 🟢 Testing: all looks good
• 🟢 Complexity: all looks good
• 🟢 Documentation: all looks good

---

Sourcery is free for open source - if you like our reviews please consider sharing them ✨

• X
• Mastodon
• LinkedIn
• Facebook

_{Help me be more useful! Please click 👍 or 👎 on each comment to tell me if it was helpful.}

[tovrstra]

@PaulWAyers Just a review reminder. I'm planning to YOLO-merge this tomorrow. (I have a branch ready for which this PR needs to be merged first.)

[PaulWAyers]

Thanks @tovrstra

[tovrstra]

Thanks for reviewing! Merging...