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feat: add abfe gathering support first draft

Open atravitz opened this issue 2 weeks ago • 1 comments

First pass at adding an MVP for supporting abfe results gathering, based on https://docs.openfree.energy/en/latest/tutorials/abfe_analysis_tutorial.html

Note that this is targeting feat/cli-gather-improvements, not main, and so will get a lot of code polish after this initial PR.

Checklist

  • [ ] Added a news entry (I'll add a news entry once this is more polished)

Developers certificate of origin

atravitz avatar Nov 19 '25 00:11 atravitz

Codecov Report

:x: Patch coverage is 87.20000% with 16 lines in your changes missing coverage. Please review. :warning: Please upload report for BASE (feat/cli-gather-improvements@dfee883). Learn more about missing BASE report.

Files with missing lines Patch % Lines
openfecli/commands/gather_abfe.py 85.04% 16 Missing :warning:
Additional details and impacted files
@@                       Coverage Diff                       @@
##             feat/cli-gather-improvements    #1686   +/-   ##
===============================================================
  Coverage                                ?   92.94%           
===============================================================
  Files                                   ?      187           
  Lines                                   ?    16313           
  Branches                                ?        0           
===============================================================
  Hits                                    ?    15162           
  Misses                                  ?     1151           
  Partials                                ?        0           
Flag Coverage Δ
fast-tests 92.94% <87.20%> (?)

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codecov[bot] avatar Nov 19 '25 16:11 codecov[bot]