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Change epsilon to 0.0 for state B water hydrogens in net charge hybri…#2092

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Change epsilon to 0.0 for state B water hydrogens in net charge hybri…#2092
IAlibay wants to merge 1 commit into
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zero-epsilon-net-charge

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@IAlibay

@IAlibay IAlibay commented Jul 24, 2026

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…d top

Updated the epsilon parameter to 0.0 in setParticleParameters for a specific atom.

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  • All new code is appropriately documented (user-facing code must have complete docstrings).
  • Added a news entry, or the changes are not user-facing.
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…d top

Updated the epsilon parameter to 0.0 in setParticleParameters for a specific atom.
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No API break detected ✅

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Griffe output
$ griffe check "openfe" -s src --no-inspection --no-color --verbose -a origin/main

$ griffe check "openfecli" -s src --no-inspection --no-color --verbose -a origin/main

@IAlibay

IAlibay commented Jul 24, 2026

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Actually, I think this is fine, because we're turning the water into a quasi-ion, not a real ion.

If we wanted to remove the hydrogens, we would have to turn them into dummy atoms, which would get problematic.

@codecov

codecov Bot commented Jul 24, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 90.76%. Comparing base (5e6fb2e) to head (adf5f2c).

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2092      +/-   ##
==========================================
- Coverage   95.10%   90.76%   -4.34%     
==========================================
  Files         212      212              
  Lines       20703    20703              
==========================================
- Hits        19689    18792     -897     
- Misses       1014     1911     +897     
Flag Coverage Δ
fast-tests 90.76% <100.00%> (?)
slow-tests ?

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