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XpongeCPP 0.2.12

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@yuhaosimba yuhaosimba released this 09 Oct 04:28
· 8 commits to codex/xpongecpp-v1 since this release
v0.2.12
172dff8

Nucleic-acid force fields and terminal chemistry

  • Add official Amber OL24 DNA parameters, OFF-derived templates, conversion manifests, source checksums, license and references.
  • OL3 and OL24 automatically register their RNA/DNA HOP3-bearing 5′ monophosphate templates. Existing default 5′ hydroxyl mapping is preserved.
  • Preserve full mmCIF chain identities and nucleic polymer anchors; bind common single-atom ion aliases through the selected water force field.

Bundle compatibility

  • Keep connected molecular components contiguous and remap source identities and protocol atom references consistently.
  • Export typed steering CV sections through the legacy SPONGE CV entry point as well as the standalone round-trip payload.

Validation

  • Full local suite: 845 passed, 6 skipped, 1 expected failure.
  • Native/legacy/reimport steering runtime parity: 10 passed.
  • Installed release wheel nucleic/chain smoke: 25 passed.
  • Release CI rebuilds and checks installed wheels on supported Python/platform combinations before PyPI publication.

See docs/nucleic-forcefields.md for template chemistry, supported terminal states and parameter provenance. This release does not add a dianionic 5′ phosphate parameterization.

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