openWFN 0.13.0

Release date: October 12, 2026.

Version 0.13.0 is a stabilization release for existing scientific workflows, terminal interfaces, exports and documentation.

What changes

This release focuses on existing workflows rather than adding scientific methods. Guided file selection, settings, navigation and saves have regression coverage. CLI results use readable tables and short explanations; JSON keeps the full result, units, warnings, scientific status and input provenance.

The terminal assistant handles supported short file questions directly and improves clarification, streamed responses and cancellation. General scientific conversation still needs a configured model. Model explanations are not independently verified, and model response speed depends on the runner and hardware.

Density integration and density, orbital and NCI cube exports process bounded chunks instead of retaining all coordinate arrays. Grid ceilings and numerical checks remain in place. Batch scheduling reduces requested workers when its memory estimate requires it; this estimate is not an operating-system memory quota.

Switching offline workbench views clears the previous fields and measurements. Reader edge cases, reports, exports and interface consistency have additional regression tests. Documentation uses simpler instructions, corrected examples and links, and improved narrow-screen layouts.

What the checks establish

The stabilization work was checked through the full Linux software suite, cross-platform CI, independent reference jobs, installed-wheel workflows and offline browser tests. Larger molecular and source-property examples supplement the packaged everyday-QC corpus. The publication workflow must repeat its installed-wheel and public-PyPI checks for this version before release is complete.

These checks cover the named fixtures and reference scope. They do not prove that every method works for every molecule or input file. A reader cannot recover records that the source file does not contain. Run capabilities first and inspect warnings, numerical controls and convergence before using a result in research.

Scientific limits

Existing method-specific validation boundaries remain unchanged. In particular, QTAIM, ELF/LOL, NCI, spectroscopy and excited-state analyses retain their documented limits; no basin integration or universal validation claim is added.

Missing data remain unavailable, and conservation failures remain partial. Density integration still needs grid convergence checks. An orbital-energy gap is not an optical excitation energy.

Normal installation includes the supported readers, Python API, local MCP and terminal assistant. Model weights and Gaussian's external formchk utility are not bundled. Existing standalone HTML exports must be regenerated to receive the workbench fixes.