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v0.1.1 - PyPI Automated Launch

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@elkins elkins released this 24 May 01:49
· 103 commits to main since this release
v0.1.1
fdd62d9

馃殌 Release v0.1.1 - PyPI Automated Launch

This release triggers the automated publication to PyPI and includes fixes for package discovery.

Enhancements:

  • PyPI Readiness: Fixed pyproject.toml to correctly include all sub-packages (geometry, nmr, saxs, cd).
  • Automation: Added GitHub Actions workflow for automated PyPI publication via Trusted Publishing.

Core Features (carried from v0.1.0):

  • Differentiable Geometry: NeRF reconstruction, torsions, and Kabsch superposition.
  • Differentiable NMR: RDCs, Karplus J-couplings, Chemical Shifts (CA), and Ring Currents.
  • Differentiable SAXS: Debye formula with Hydration Shell correction.
  • Ensemble Support: Population-weighted averages in JAX.
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