update abfe test data

[atravitz]

resolves #1804

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).

• GPU integration tests
• example notebook testing
• packaging tests: run this for any large feature PRs or PRs that add test data.

Developers certificate of origin

• I certify that this contribution is covered by the MIT License here and the Developer Certificate of Origin at https://developercertificate.org/.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 91.84%. Comparing base (d69baa6) to head (be08a62).

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1862      +/-   ##
==========================================
- Coverage   94.31%   91.84%   -2.47%     
==========================================
  Files         205      205              
  Lines       17957    17960       +3     
==========================================
- Hits        16936    16496     -440     
- Misses       1021     1464     +443     

Flag	Coverage Δ
fast-tests	91.84% <100.00%> (?)
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]

Not sure why single repeat changed to stdev, also do you want to keep testing the old code path with the previous data too?

[atravitz]

are these additional entries expected now that units are split? I'm wary that some assumption in gather_abfe.py is being violated.

[atravitz]

Not sure why single repeat changed to stdev, also do you want to keep testing the old code path with the previous data too?

good point - we now test against both pre- PR #1776 changes and the current behavior.

[github-actions]

No API break detected ✅