Skip to content

XpongeCPP 0.1.5

Choose a tag to compare

View all tags
@yuhaosimba yuhaosimba released this 14 Jul 02:29
· 55 commits to codex/xpongecpp-v1 since this release
v0.1.5
f4a3991

Corrective dependency release

This release supersedes v0.1.4, whose package metadata still referenced the stale XpongeLib distribution.

Dependency alignment

  • Replace XpongeLib>=1.2.5.0 with mokda-xpongelib>=1.2.5.0 while retaining the Python import name XpongeLib.
  • Align the runtime dependency set with Xponge-origin:
    • numpy<2
    • geometric>=1.1
    • matplotlib>=3.10.8
    • MDAnalysis>=2.9.0
    • PubChemPy>=1.0.5
    • rdkit>=2025.9.3
    • pyscf>=2.11.0 on non-Windows platforms
  • Add metadata regression tests so distribution and runtime versions cannot silently diverge.

Lipid21 integration included

  • Amber Lipid21 with 16 base templates and PGS/SA/SPM connection semantics.
  • Shared PI/phosphoinositide/LysoPL extension registration.
  • Force-field family conflict guards.
  • Four-type torsion-specific SCEE/SCNB scaling.

Validation

  • 40 targeted tests passed.
  • Updated dependencies resolve successfully with uv.
  • Release CI rebuilds Linux x64/ARM64, macOS Intel/ARM64, Windows x64 wheels and the sdist before trusted PyPI publishing.
Assets 2
Loading