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

Fixing energy minimization tests #1076

Merged
merged 7 commits into from
Jan 11, 2023
Merged

Conversation

chrisiacovella
Copy link
Contributor

PR Summary:

energy minimization checks are now failing on ubuntu. This PR is focused on trying to identify the issue.

PR Checklist


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

mbuild/tests/test_compound.py Fixed Show fixed Hide fixed
mbuild/tests/test_compound.py Fixed Show fixed Hide fixed
mbuild/tests/test_compound.py Fixed Show fixed Hide fixed
mbuild/tests/test_compound.py Fixed Show fixed Hide fixed
@chrisiacovella
Copy link
Contributor Author

The issue with the energy minimization tests seems related to converting the list of constraints to numpy arrays, in order to get their shape. Specifying "dtype=object" when converting to an np array fixes the issues.

@codecov
Copy link

codecov bot commented Jan 11, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 90.49%. Comparing base (c752cd1) to head (3f9058c).
Report is 134 commits behind head on main.

Additional details and impacted files
@@             Coverage Diff             @@
##             main    #1076       +/-   ##
===========================================
+ Coverage   78.21%   90.49%   +12.28%     
===========================================
  Files          57       61        +4     
  Lines        5513     6157      +644     
===========================================
+ Hits         4312     5572     +1260     
+ Misses       1201      585      -616     

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

Copy link
Member

@daico007 daico007 left a comment

Choose a reason for hiding this comment

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

LGTM!

@daico007 daico007 merged commit 4797957 into mosdef-hub:main Jan 11, 2023
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.

2 participants