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Add unit tests for replica_exchange_EE.py
, the utils
module and a part of the analysis
module
#37
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Codecov ReportAttention: Patch coverage is
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. |
…ng_dir from self.mdp
ensemble_md
replica_exchange_EE.py
, the utils
module and a part of the analysis
module.
replica_exchange_EE.py
, the utils
module and a part of the analysis
module.replica_exchange_EE.py
, the utils
module and a part of the analysis
module
…s to be stitched.
…e other minor tweaks
…size_transmtx in synthesize_data.py
Add relevant functionalities for estimating the spectral gap uncertainties
…series_for_sim and stitch_xtc_trajs
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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
andanalysis/analyze_matrix.py
already have code coverages nearly 100%. Some future work includeanalysis/analyze_free_energy.py
analysis/clustering.py
analysis/msm_anslysis.py
analysis/synthesize_data.py