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@atravitz atravitz commented Oct 21, 2025

it's a big one!
for whoever is reviewing: i recommend going through by commit, since I split it into more digestible chunks that are "skimmable" vs "alyssa made some choices here"

related to #1478

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codecov bot commented Oct 22, 2025

Codecov Report

❌ Patch coverage is 89.18367% with 53 lines in your changes missing coverage. Please review.
✅ Project coverage is 92.88%. Comparing base (135393e) to head (67ab0ab).
⚠️ Report is 1 commits behind head on main.

Files with missing lines Patch % Lines
openfe/protocols/openmm_utils/omm_settings.py 80.00% 11 Missing ⚠️
openfe/analysis/plotting.py 65.51% 10 Missing ⚠️
openfe/protocols/openmm_rfe/equil_rfe_methods.py 86.36% 9 Missing ⚠️
openfe/protocols/openmm_afe/base.py 86.36% 6 Missing ⚠️
openfe/protocols/openmm_utils/omm_compute.py 66.66% 4 Missing ⚠️
openfe/protocols/openmm_utils/system_creation.py 81.81% 2 Missing ⚠️
...protocols/restraint_utils/openmm/omm_restraints.py 66.66% 2 Missing ⚠️
...e/protocols/openmm_afe/equil_binding_afe_method.py 92.30% 1 Missing ⚠️
...protocols/openmm_afe/equil_solvation_afe_method.py 98.52% 1 Missing ⚠️
openfe/protocols/openmm_md/plain_md_methods.py 97.22% 1 Missing ⚠️
... and 6 more
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1604      +/-   ##
==========================================
- Coverage   95.33%   92.88%   -2.45%     
==========================================
  Files         183      183              
  Lines       15765    15765              
==========================================
- Hits        15030    14644     -386     
- Misses        735     1121     +386     
Flag Coverage Δ
fast-tests 92.88% <89.18%> (?)
slow-tests ?

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@atravitz atravitz changed the title Ci/add ruff format Ci/add ruff format to openfe protocols Oct 22, 2025
@atravitz atravitz marked this pull request as ready for review October 22, 2025 01:23
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I believe I've addressed all your comments @IAlibay . Thanks for the feedback, and I'll carry these conventions through to the rest of the code.

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trailing comma is a black convention thing! https://black.readthedocs.io/en/stable/the_black_code_style/current_style.html#trailing-commas @IAlibay

# Enable Pyflakes (`F`) and a subset of the pycodestyle (`E`) codes by default.
lint.select = [
# "F", # Pyflakes
# "I", # isort
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Are we waiting to do isort on a seperate PR?

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yep! first comes formatting, then linting will be later.

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No API break detected ✅

@atravitz atravitz merged commit 3a08b68 into main Oct 22, 2025
12 of 13 checks passed
@atravitz atravitz deleted the ci/add-ruff-format branch October 22, 2025 23:04
@atravitz atravitz mentioned this pull request Dec 4, 2025
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4 participants