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XpongeCPP 0.2.4

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@yuhaosimba yuhaosimba released this 11 Aug 13:21
· 14 commits to codex/xpongecpp-v1 since this release
v0.2.4
1503b80

Compatibility target: Xponge-origin 1.7b9.

This compatibility patch preserves residue-link bonds in public MOL2 exports, keeps mixed standard/GAFF systems intact during GAFF or GAFF2 parameterization, and aligns the legacy MDAnalysis raw-SPONGE reader with Xponge format hints.

Validation: 715 tests passed, 10 optional skips, 1 expected xfail. A CPython 3.11 wheel was built and imported from an isolated environment with OOMKillDelta=0.

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