wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
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Add unit tests for `replica_exchange_EE.py`, the `utils` module and a part of the `analysis` module #37

Closed wehs7661 closed 7 months ago

wehs7661 commented 8 months ago

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

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

codecov[bot] commented 8 months ago

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 :warning:
ensemble_md/replica_exchange_EE.py 73.91% 6 Missing :warning:
ensemble_md/analysis/synthesize_data.py 83.33% 5 Missing :warning:
ensemble_md/analysis/analyze_traj.py 96.96% 2 Missing :warning:
Additional details and impacted files ```diff @@ 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 ```

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