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Deprecate waterdynamics and replace with waterdynamics mdakit #4404
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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.
Please have a look at the Please note: The |
Codecov ReportAll modified and coverable lines are covered by tests ✅
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. |
This should be good to go - just waiting on conda-forge to refresh in a few hours. |
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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.
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. |
Towards #4310
Changes made in this Pull Request:
TODO
PR Checklist
Developers certificate of origin
📚 Documentation preview 📚: https://mdanalysis--4404.org.readthedocs.build/en/4404/