-
Notifications
You must be signed in to change notification settings - Fork 646
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
Fix rdkit tests #4640
Fix rdkit tests #4640
Conversation
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 #4640 +/- ##
===========================================
- Coverage 93.61% 93.59% -0.03%
===========================================
Files 171 183 +12
Lines 21250 22316 +1066
Branches 3936 3936
===========================================
+ Hits 19893 20886 +993
- Misses 898 971 +73
Partials 459 459 ☔ View full report in Codecov by Sentry. |
The test is inherently flawed because we know that even at a fixed seed the conformer generation will differ on different machines (it's caused trouble elsewhere). We should just test against on the fly generated coordinates. |
Mmmh... Not sure why I enabled auto-merge here (I didn't realize)... The few failures in CI are the usual timeouts. |
Fixes #4624
Changes made in this Pull Request:
PR Checklist
Developers certificate of origin
📚 Documentation preview 📚: https://mdanalysis--4640.org.readthedocs.build/en/4640/