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

Add unit tests for replica_exchange_EE.py, the utils module and a part of the analysis module #37

Merged
merged 43 commits into from
Apr 9, 2024

Conversation

wehs7661
Copy link
Owner

@wehs7661 wehs7661 commented Mar 25, 2024

In this PR, we aim to enhance the code coverage for the following scripts:

  • replica_exchange_EE.py (not including functions relevant to MT-REXEE)
  • utils/gmx_parser.py
  • utils/utils.py
  • analysis/analyze_traj.py

Note that scripts like utils/exceptions.py and analysis/analyze_matrix.py already have code coverages nearly 100%. Some future work include

  • Adding unit tests for the following scripts:
    • analysis/analyze_free_energy.py
    • analysis/clustering.py
    • analysis/msm_anslysis.py
    • analysis/synthesize_data.py
  • Adding regression tests for CLIs.
  • Adding tests using MPI
  • Adding tests relevant to multi-topology REXEE

Copy link

codecov bot commented Mar 25, 2024

Codecov Report

Attention: Patch coverage is 86.00000% with 21 lines in your changes are missing coverage. Please review.

Project coverage is 92.34%. Comparing base (4b409bd) to head (0f9952b).

Files Patch % Lines
ensemble_md/analysis/analyze_matrix.py 66.66% 8 Missing ⚠️
ensemble_md/replica_exchange_EE.py 73.91% 6 Missing ⚠️
ensemble_md/analysis/synthesize_data.py 83.33% 5 Missing ⚠️
ensemble_md/analysis/analyze_traj.py 96.96% 2 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           master      #37       +/-   ##
===========================================
+ Coverage   52.95%   92.34%   +39.38%     
===========================================
  Files           7        8        +1     
  Lines        1571     1645       +74     
===========================================
+ Hits          832     1519      +687     
+ Misses        739      126      -613     

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

@wehs7661 wehs7661 changed the title Enhancing the code coverage of ensemble_md Add unit tests for replica_exchange_EE.py, the utils module and a part of the analysis module. Mar 28, 2024
@wehs7661 wehs7661 changed the title Add unit tests for replica_exchange_EE.py, the utils module and a part of the analysis module. Add unit tests for replica_exchange_EE.py, the utils module and a part of the analysis module Mar 28, 2024
@wehs7661 wehs7661 self-assigned this Mar 31, 2024
@wehs7661 wehs7661 added the enhancement New feature or request label Mar 31, 2024
@wehs7661 wehs7661 merged commit a0f93b7 into master Apr 9, 2024
2 checks passed
@wehs7661 wehs7661 deleted the add_tests branch April 9, 2024 11:23
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant