Skip to content

Only warn if forces mismatch in hash check#1914

Open
IAlibay wants to merge 10 commits intomainfrom
issue-1913
Open

Only warn if forces mismatch in hash check#1914
IAlibay wants to merge 10 commits intomainfrom
issue-1913

Conversation

@IAlibay
Copy link
Copy Markdown
Member

@IAlibay IAlibay commented Apr 3, 2026

Fixes #1913

This unfortunately makes system checking much weaker. I don't think there's much of a way around though:

  1. There's no way for us to know which two forces should match (i.e. we can't rely on names or force groups).
  2. Small changes in floats will change the hash.

That being said, the exact System check is overly cautious. Generally, this mismatch would happen (where the particle numbers match and the number of forces match and the barostat matches) in cases where someone is actively trying to do something bad (i.e. the risk of it happening accidentally is low to non-existent).

Checklist

  • All new code is appropriately documented (user-facing code must have complete docstrings).
  • Added a news entry, or the changes are not user-facing.
  • Ran pre-commit: you can run pre-commit locally or comment on this PR with pre-commit.ci autofix.

Manual Tests: these are slow so don't need to be run every commit, only before merging and when relevant changes are made (generally at reviewer-discretion).

Developers certificate of origin

@IAlibay
Copy link
Copy Markdown
Member Author

IAlibay commented Apr 3, 2026

pre-commit.ci autofix

@IAlibay IAlibay requested a review from jthorton April 3, 2026 00:42
@codecov
Copy link
Copy Markdown

codecov bot commented Apr 3, 2026

Codecov Report

❌ Patch coverage is 19.23077% with 42 lines in your changes missing coverage. Please review.
✅ Project coverage is 91.19%. Comparing base (41f1684) to head (c4bdf9b).
⚠️ Report is 2 commits behind head on main.

Files with missing lines Patch % Lines
...fe/tests/protocols/openmm_ahfe/test_ahfe_resume.py 16.00% 21 Missing ⚠️
...sts/protocols/openmm_rfe/test_hybrid_top_resume.py 18.18% 18 Missing ⚠️
...openfe/protocols/openmm_utils/system_validation.py 40.00% 3 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1914      +/-   ##
==========================================
- Coverage   94.99%   91.19%   -3.80%     
==========================================
  Files         206      206              
  Lines       18287    18323      +36     
==========================================
- Hits        17371    16710     -661     
- Misses        916     1613     +697     
Flag Coverage Δ
fast-tests 91.19% <19.23%> (?)
slow-tests ?

Flags with carried forward coverage won't be shown. Click here to find out more.

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

@IAlibay
Copy link
Copy Markdown
Member Author

IAlibay commented Apr 8, 2026

pre-commit.ci autofix

@github-actions
Copy link
Copy Markdown

github-actions bot commented Apr 8, 2026

No API break detected ✅

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Force checks in resume functionality can fail due to machine precision

1 participant