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Fix recharge compatibility#321

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leeping merged 7 commits into
leeping:masterfrom
lilyminium:fix-recharge-compatibility
Jun 5, 2026
Merged

Fix recharge compatibility#321
leeping merged 7 commits into
leeping:masterfrom
lilyminium:fix-recharge-compatibility

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@lilyminium

@lilyminium lilyminium commented Jun 4, 2026

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This PR fixes recharge compatibility.

Note -- recharge_io.py only works for BCC's (and has only ever worked for them) -- it does not work for training virtual sites (or any FF that has vsites with charges, even if they're not trained). I added an error for that case.

The main changes are:

  • I think the new targets.tar.gz in master may have been generated with numpy v2, either way I needed to regenerate for v1 compatibility
  • updating to new API, biggest difference is that recharge now expects reference values instead of target residuals, but overall the diff is pretty small.
  • also added some explicit comments and guards about how this will not work for virtual sites (which it never did)

CI is failing for a couple reasons:

  • TINKER is being odd [?] -- will look into this
  • the flaky bromine test a couple times

@leeping leeping marked this pull request as ready for review June 5, 2026 05:24
@leeping

leeping commented Jun 5, 2026

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Thank you, Lily and Matt!

@leeping leeping merged commit db38723 into leeping:master Jun 5, 2026
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2 participants