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@IAlibay IAlibay commented Oct 16, 2025

Was adding tests in ABFEs, and worked out that the way we were getting systems out of ThermodynamicState was causing us to get an AndersenThermostat added to the system.

I'm not sure if this actually had an impact in the end, since multistate sampler does it's own system wrangling on top of a thermodynamic state (I think it might drop the extra thermostat), but this is more prudent.

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codecov bot commented Oct 16, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.41%. Comparing base (e797702) to head (91175ca).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1584      +/-   ##
==========================================
- Coverage   95.45%   93.41%   -2.05%     
==========================================
  Files         174      174              
  Lines       14551    14552       +1     
==========================================
- Hits        13890    13594     -296     
- Misses        661      958     +297     
Flag Coverage Δ
fast-tests 93.41% <100.00%> (?)
slow-tests ?

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@IAlibay IAlibay requested a review from hannahbaumann October 17, 2025 00:14
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Thanks @IAlibay for catching this! lgtm!

@IAlibay IAlibay enabled auto-merge (squash) October 17, 2025 13:55
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No API break detected ✅

@IAlibay IAlibay merged commit ec229cc into main Oct 17, 2025
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@IAlibay IAlibay deleted the septop_restrained_system branch October 17, 2025 17:40
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4 participants