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Migrate to tagged-list energy; add PairSystem - #40

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mlund merged 4 commits into
mainfrom
faunus-tagged-energy
Oct 11, 2026
Merged

mlund merged 4 commits into
mainfrom
faunus-tagged-energy

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@mlund

@mlund mlund commented Oct 11, 2026

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  • Convert topologies, README, colab to faunus #133 - !Nonbonded
  • PairSystem replaces setup duplicated in scan, atom-scan and web
  • --check dry run for scan and atom-scan
  • Characterization tests (golden B2, hetero ≡ homo, CIF, web)

Requires cgkitten 0.2.3 (mlund/cgkitten, same branch); Cargo.lock updates once published.

mlund added 4 commits October 11, 2026 08:45
- Convert topologies and docs to faunus #133 `- !Nonbonded` form
- PairSystem replaces setup duplicated in scan, atom-scan and web
- Add --check to scan and atom-scan
- Add characterization tests; require cgkitten 0.2.3
@mlund
mlund merged commit de6b176 into main Oct 11, 2026
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@mlund
mlund deleted the faunus-tagged-energy branch October 11, 2026 07:51
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