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openWFN 0.7.0

Historical release notes. Version 0.7.0 introduced a Gaussian-focused data model shared by the CLI, Python API, reports and offline workbench. Later versions expanded file support; see Installation for current setup.

Highlights

  • Strict Gaussian FCHK parsing with provenance and explicit failures.
  • Geometry, topology, orbitals, density, Mulliken/Löwdin populations, and ESP.
  • Standalone offline 3D workbench with measurements and embedded surfaces.
  • Reproducible HTML/Markdown reports and publication-ready exports.
  • Complete documentation deployed through GitHub Pages after release approval.
  • Cross-platform tests, scientific validation, packaging checks, and security audit.

Capability boundaries

  • Validated: water density integration below 0.5% error; active energy, electron-count, and orbital-gap registry targets.
  • Stable: geometry, topology, frontier orbitals, population analysis, nuclear/atomic-charge ESP, reports, and workbench interfaces.
  • Experimental: electronic and total ESP evaluated by density-grid Coulomb quadrature.
  • Unsupported: pure spherical d/f transformations and basis angular momenta beyond the implemented Cartesian range.

The permanent registry currently has three active repository-owned references and seven explicitly pending cases. Pending entries are not described as validation passes.

Publishing

The package uses PyPI Trusted Publishing with GitHub OIDC. No PyPI password or API token is stored. The GitHub Pages documentation deployment and PyPI release occur only after explicit final approval.