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openWFN 0.7.1

Historical release notes. Version 0.7.1 fixed CLI routing, workbench JavaScript, output guidance and documentation layout. It kept the 0.7 scientific model.

Corrections

  • Command-first batch invocations route to the intended batch workflow.
  • Help requested after an input file displays the correct command context.
  • Geometry and connectivity commands use the v0.7 nested CLI routes correctly.
  • The standalone offline workbench contains valid JavaScript.
  • Existing-output errors explain how to choose another path or explicitly overwrite.
  • The documentation header and homepage hero use more compact desktop and mobile layouts.

Capability boundaries

  • Stable: FCHK structure, geometry, topology, frontier orbitals, supported population analyses, structured output, reports, and offline visualization.
  • Validated: density integration remains limited to the provenance-backed validation cases and documented numerical settings.
  • Experimental: density-grid electronic and total ESP remain experimental.
  • Unsupported: pure spherical d/f transformations and higher angular momenta remain unsupported.

Read the validation status and limitations before research use. The documentation is deployed through GitHub Pages, and the package is published using credential-free PyPI Trusted Publishing.