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openWFN 0.10.0

Historical notes for the stable release dated October 2, 2026. Version 0.10.0 replaced 0.10.0rc1, added everyday-QC analyses and improved automation and resource controls. Its scientific scope is described below.

Install

python -m pip install "openwfn[interop,resources]==0.10.0"
openwfn --version

The source tag includes eleven real RHF/UHF molecular examples and reference records. The wheel retains the installed water example:

openwfn examples install installed-examples
openwfn installed-examples/water.fchk orbitals cube --mo homo --output homo.cube
openwfn installed-examples/water.fchk orbitals composition --mo homo
openwfn installed-examples/water.fchk bondorder mayer
openwfn installed-examples/water.fchk orbitals dos --export dos.csv
openwfn installed-examples/water.fchk report build report.html
openwfn installed-examples/water.fchk workbench workbench.html

Included capabilities

  • Signed MO cubes with one-based/HOMO/LUMO selection and alpha/beta routing.
  • Named Mulliken/Löwdin orbital compositions and spin-corrected Mayer orders.
  • Orbital-energy Gaussian DOS and atom/element/angular PDOS, with CSV/JSON/plots.
  • Native Gaussian-integral point ESP with convergence and work limits.
  • Shared CLI/Python/batch/report/MCP numerical results and source provenance.
  • Tested guided terminal tables and offline Chromium workbench controls/geometry.
  • Lower grid temporary memory, primitive-aware AO chunks, cached normalization, atomic streamed cubes, and optional trusted-workflow timeout/RSS/output checks.

MO/composition/Mayer/DOS/PDOS results are Validated for the documented eleven-molecule scope. Local MCP and the offline workbench interface are Stable within their tested scope. Failed source, conditioning, normalization or convergence diagnostics remain failed or partial/Experimental; data are never invented to obtain a successful result.

Evidence and resource boundaries

The scientific/resource implementation checkpoint passed four CI workflows, including Python 3.10–3.13, Linux/macOS/Windows, independent references, CLI/API/batch/report/MCP parity, wheels, Chromium, documentation and security. Its Linux resource benchmark passed 99/99 real workflows with peak observed tree RSS about 122 MiB, longest command about 1.74 s and maximum per-command output about 4.34 MiB. These are machine-specific measurements. The release publication additionally gates on all checks for the exact release commit and tests the newly installed wheel's real workflows.

Sampled RAM/output monitoring is not an OS hard quota or adversarial sandbox. Coarse density previews and explicit grid ESP retain convergence warnings. Read-only MCP filesystem and size/basis restrictions remain enforced.

Remaining gates

Native Hirshfeld, vibrational/excited-state spectra, genuine transition-data NTOs, analytic density derivatives and advanced topology/basin methods are not included. Source-output readers, Cartesian Löwdin cross-normalization comparison and broader browser/device/program coverage retain documented limitations. No schema version changes or blanket scientific promotions.

Report issues with the exact version, input checksum, command, structured result and independent expected value.

Stable release scope

This promotes the tested candidate implementation without scientific engine, model/result schema or validation-label changes. Stable describes the package's supported workflows. Experimental source readers, partial/convergence results and the remaining scientific gates above keep their explicit status. The candidate notes and previous release histories are retained.