Convert Shell attributes to arrays

[tovrstra]

This is a small step in #191. (I'm splitting things up from a larger change, to keep things bite size.)

This is a technical change to facilitate next steps in #191. It also makes array attributes in the Shell class consistent with the way they are implemented in the IOData class.

Summary by Sourcery

This pull request converts the Shell class attributes from lists to numpy arrays to ensure consistency with the IOData class. It also updates the relevant test cases to reflect these changes.

• Enhancements:
  • Converted Shell class attributes from lists to numpy arrays for consistency with IOData class.
• Tests:
  • Updated test cases to use numpy array comparisons for Shell class attributes.

[sourcery-ai]

Reviewer's Guide by Sourcery

This pull request converts Shell class attributes from lists to numpy arrays, making them consistent with the IOData class. It introduces a converter function for these attributes and updates the test cases to use assert_equal for comparisons. Additionally, Shell instantiation in some test files is modified to use lists instead of numpy arrays.

File-Level Changes

Files	Changes
iodata/test/test_cp2klog.py iodata/test/test_fchk.py iodata/test/common.py	Replaced direct list comparisons with assert_equal for kinds and angmoms attributes in test files.
iodata/test/test_overlap.py iodata/test/test_molden.py	Changed Shell instantiation to use lists instead of numpy arrays for angmoms, kinds, exponents, and coeffs attributes in test files.

---

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 4e15520..6659cf5. View details on DeepSource ↗.

Analysis Summary

Analyzer	Status	Summary	Link
Shell	✅ Success		View Check ↗
Python	✅ Success	🎯 1 occurence resolved	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: 3 issues found
• 🟢 Security: all looks good
• 🟡 Testing: 2 issues found
• 🟢 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.}

[PaulWAyers]

LGTM

[tovrstra]

Thanks!