Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Frankenatom fix #4692

Merged
merged 4 commits into from
Sep 7, 2024
Merged

Frankenatom fix #4692

merged 4 commits into from
Sep 7, 2024

Conversation

MattTDavies
Copy link
Contributor

@MattTDavies MattTDavies commented Aug 27, 2024

Made the "Frankenatom" protection more robust.
Since indexing initialises a new GroupBase, moving the dimension check to initialisation is more robust as it will also capture incorrectly created atomgroups using the AtomGroup(indices, universe) initialisation as well as just when indexing a preexisting atomgroup as was covered previously.

Fixes #4647

Changes made in this Pull Request:

  • Added index dimension check to GroupBase initialisation
  • Added test for improperly indexed AtomGroup initialisation
  • Removed dimension check during GroupBase indexing
  • Added integral check to CompontBase initialisation index value
  • Added test for improperly indexed Atom initialisation

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

Developers certificate of origin


📚 Documentation preview 📚: https://mdanalysis--4692.org.readthedocs.build/en/4692/

@pep8speaks
Copy link

pep8speaks commented Aug 27, 2024

Hello @MattTDavies! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 4254:80: E501 line too long (81 > 79 characters)

Comment last updated at 2024-09-05 09:05:59 UTC

Copy link

github-actions bot commented Aug 27, 2024

Linter Bot Results:

Hi @MattTDavies! Thanks for making this PR. We linted your code and found the following:

Some issues were found with the formatting of your code.

Code Location Outcome
main package ⚠️ Possible failure
testsuite ⚠️ Possible failure

Please have a look at the darker-main-code and darker-test-code steps here for more details: https://github.com/MDAnalysis/mdanalysis/actions/runs/10717324275/job/29716780262


Please note: The black linter is purely informational, you can safely ignore these outcomes if there are no flake8 failures!

Copy link

codecov bot commented Aug 27, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.60%. Comparing base (489905f) to head (10b6c76).
Report is 1 commits behind head on develop.

Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #4692      +/-   ##
===========================================
- Coverage    93.62%   93.60%   -0.03%     
===========================================
  Files          173      185      +12     
  Lines        21419    22488    +1069     
  Branches      3978     3979       +1     
===========================================
+ Hits         20053    21049     +996     
- Misses         903      976      +73     
  Partials       463      463              

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

Copy link
Member

@richardjgowers richardjgowers left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

lgtm @MattTDavies can you add yourself to the CHANGELOG file authors for 2.8.0?

@richardjgowers richardjgowers self-assigned this Sep 5, 2024
Copy link
Member

@hmacdope hmacdope left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM @MattTDavies, could you just check the Developer Certificate of Origin box and then we can merge.

@hmacdope hmacdope merged commit 277b99f into MDAnalysis:develop Sep 7, 2024
21 of 23 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

GroupBase high dimensional indexing.
4 participants