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Add box vector fix to AFE base

Open IAlibay opened this issue 6 months ago • 2 comments

Checklist

  • [ ] Added a news entry

Developers certificate of origin

IAlibay avatar May 15 '25 23:05 IAlibay

Codecov Report

:x: Patch coverage is 66.66667% with 2 lines in your changes missing coverage. Please review. :white_check_mark: Project coverage is 92.73%. Comparing base (0bd14c7) to head (9cbf7aa). :warning: Report is 274 commits behind head on main.

Files with missing lines Patch % Lines
openfe/protocols/openmm_afe/base.py 66.66% 2 Missing :warning:
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1275      +/-   ##
==========================================
- Coverage   94.34%   92.73%   -1.62%     
==========================================
  Files         141      141              
  Lines       10858    10858              
==========================================
- Hits        10244    10069     -175     
- Misses        614      789     +175     
Flag Coverage Δ
fast-tests 92.73% <66.66%> (?)
slow-tests ?

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codecov[bot] avatar May 16 '25 00:05 codecov[bot]

I am testing this branch and it has so far completely resolved the problem I was facing (https://github.com/OpenFreeEnergy/openfe/discussions/1259)

So far it has been 6 successful ASFE calculations with default settings.

CurtisColwell avatar May 21 '25 12:05 CurtisColwell

I am testing this branch and it has so far completely resolved the problem I was facing (#1259)

So far it has been 6 successful ASFE calculations with default settings.

Amazing, thanks so much for testing this out!

IAlibay avatar May 21 '25 13:05 IAlibay

No API break detected ✅

github-actions[bot] avatar May 22 '25 09:05 github-actions[bot]

Forgot to add a new entry, will follow up.

IAlibay avatar May 22 '25 11:05 IAlibay