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XpongeCPP 0.2.5

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@yuhaosimba yuhaosimba released this 11 Aug 16:42
· 13 commits to codex/xpongecpp-v1 since this release

Preserve source-atom identity across raw SPONGE residue reordering. The native saver now exposes the saved atom permutation and the compatibility layer applies it to caller-provided source IDs, keeping Mokda atom-order mappings and trajectory topology aligned for linked components and repeated solvent residues.\n\nValidation: 716 passed, 10 skipped, 1 expected xfail; focused raw reorder and native bundle tests pass; no OOM under the governed test gate.