Skip to content

openWFN 0.12.0

Release date: October 7, 2026.

Version 0.12.0 includes guided analysis, file readers, local MCP and terminal chat in the normal installation. These notes describe that release's behaviour and scientific limits.

Using the toolkit

The normal installation includes supported format readers, output-property extraction, Python analysis, local MCP and terminal chat. You do not need to select extras for these interfaces. Existing extra names still work.

openwfn FILE opens guided mode in a terminal. openwfn FILE analyze gives a bounded overview without population or grid calculations. Outside a terminal, a file-only command now returns that overview; scripts relying on the old summary schema should use explicit summary.

Guided mode shows eligible workflows, units and indexing, allows settings to be changed, shows reproducible commands, and confirms save paths. Failed exports leave earlier output files intact. Input aliases cannot be replaced by rendered results, even with --overwrite.

openwfn chat opens with or without a file or model connection. /connect offers local-runner download links and model selection; /models switches models and /disconnect clears the connection without stopping the runner. Connections and history are session-only. No model is downloaded automatically.

openwfn FILE chat --model MODEL can use a configured model to select tools. Supported short file questions also work without a model. openWFN supplies the scientific facts. Capabilities, input hashes, status, warnings, units and provenance stay attached to the result. Remote endpoints require explicit permission; no model weights, paid calls or public servers are activated by installation.

General scientific conversation uses the selected model, is clearly labelled, and is not independently verified. No automated citation verification is included. Model response time varies; a connected server is not proof of fast inference. Ctrl+C cancels the current request and returns to the prompt.

The interactive CLI, chat, README, website and offline HTML exports use the shared pixel wordmark. Machine-readable output stays banner-free; plain, no-colour and narrow-terminal modes have compact fallbacks.

The read-only MCP interface shares these limits and checks. It adds density integration after approval of settings and explicit-point ELF/LOL/NCI and derivative requests. External chat hosts control their own explanations and need separately configured connections; no public plugin listing is claimed.

Scientific scope

The numerical engines and validation tolerances are unchanged. Scientific status is method- and fixture-specific, not a consequence of the package version. The validation matrix is the authority.

QTAIM critical-point search, ELF/LOL, NCI, spectroscopy and output extraction retain their documented Experimental boundaries. QTAIM searches are bounded and non-exhaustive; basin integration is not included. Missing wavefunction data are not reconstructed from structures, grids or incomplete logs.

MOL/SDF charge parsing now follows the property-record precedence described in the CTfile specification. Structure-only electronic multiplicity remains unknown unless a supported source record provides it. Binary .chk conversion still requires external Gaussian formchk; that utility is not installed by pip.

Verification

Local source, clean-wheel CLI/API/MCP, real-file and configured local-model checks are recorded before publication. The local source suite passed 1,303 tests with 60 skipped; skipped optional scientific references are not passes. The local macOS sandbox cannot enumerate processes for the resource matrix; the Linux installed-wheel matrix is a required CI/publication gate instead. Exact-commit CI, platform checks, distribution checks and a public-PyPI reinstall are required by the release workflow. Skipped optional scientific-reference tests are not reported as passes.