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

Deprecate waterdynamics and replace with waterdynamics mdakit #4404

Merged
merged 12 commits into from
Jan 11, 2024

Conversation

IAlibay
Copy link
Member

@IAlibay IAlibay commented Dec 29, 2023

Towards #4310

Changes made in this Pull Request:

  • Remove local waterdynamics code and replace with mdakit import
  • Remove local docs instead pointing to the mdakits docs

TODO

PR Checklist

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

Developers certificate of origin


📚 Documentation preview 📚: https://mdanalysis--4404.org.readthedocs.build/en/4404/

Copy link

github-actions bot commented Dec 29, 2023

Linter Bot Results:

Hi @IAlibay! 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 ✅ Passed

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/7486889600/job/20378150238


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 Dec 29, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (8ff8acc) 93.35% compared to head (37a59d5) 93.36%.

Additional details and impacted files
@@            Coverage Diff            @@
##           develop    #4404    +/-   ##
=========================================
  Coverage    93.35%   93.36%            
=========================================
  Files          171      185    +14     
  Lines        22003    22850   +847     
  Branches      4040     4012    -28     
=========================================
+ Hits         20541    21334   +793     
- Misses         966     1027    +61     
+ Partials       496      489     -7     

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

@IAlibay IAlibay marked this pull request as ready for review January 11, 2024 09:41
@IAlibay
Copy link
Member Author

IAlibay commented Jan 11, 2024

This should be good to go - just waiting on conda-forge to refresh in a few hours.

Copy link
Member

@orbeckst orbeckst left a comment

Choose a reason for hiding this comment

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

Sorry, very quick, apart from py 3.12 failure look good.

3.12 is failing

This should be working.

 The following packages are incompatible
    ├─ pin-1 is installable and it requires
    │  └─ python 3.12.* , which can be installed;
    └─ waterdynamics is not installable because it requires
       └─ python >=3.9,<3.12  but there are no viable options
          ├─ python [3.10.0|3.10.1|...|3.9.9] conflicts with any installable versions previously reported;
          └─ python 3.12.0rc3 would require
             └─ _python_rc, which does not exist (perhaps a missing channel).
critical libmamba Could not solve for environment specs
Error: Process completed with exit code 1.

test_creating_multiple_universe_without_offset fails

This is one of our spurious multiprocessing failures IIRC and does not have to be addressed here.

@IAlibay
Copy link
Member Author

IAlibay commented Jan 11, 2024

Ah sorry @orbeckst I did the update prematurely, the py3.12 failure is just because it didn't filter through to conda-forge.

I cycled CI and everything passed.

@orbeckst orbeckst self-assigned this Jan 11, 2024
@orbeckst orbeckst merged commit 846131c into develop Jan 11, 2024
23 checks passed
@orbeckst orbeckst deleted the deprecate-waterdynamics branch January 11, 2024 16:50
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants