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@hejung hejung commented May 27, 2025

  • expose mdrun_time_conversion_factor
  • improved consistency checks for mdp options when performing energy minimization

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codecov bot commented May 27, 2025

Codecov Report

Attention: Patch coverage is 76.92308% with 6 lines in your changes missing coverage. Please review.

Project coverage is 65.00%. Comparing base (c9ede9e) to head (1b2f146).
Report is 11 commits behind head on main.

Files with missing lines Patch % Lines
src/asyncmd/gromacs/mdengine.py 68.42% 4 Missing and 2 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #33      +/-   ##
==========================================
+ Coverage   57.79%   65.00%   +7.21%     
==========================================
  Files          18       18              
  Lines        2362     2366       +4     
  Branches      324      325       +1     
==========================================
+ Hits         1365     1538     +173     
+ Misses        922      723     -199     
- Partials       75      105      +30     

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@hejung hejung mentioned this pull request Jun 4, 2025
@hejung hejung merged commit 831bd4f into bio-phys:main Jun 4, 2025
6 checks passed
@hejung hejung deleted the gmx_qol branch June 4, 2025 12:16
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