openWFN 0.9.2
Release date: October 1, 2026. These historical notes describe 0.9.2. It fixed summary and CLI usability problems without adding analysis methods or broader scientific validation claims.
Install
For optional interoperability, QC output properties, and local MCP:
Corrections
- Structure-only summaries use reported element identities for formula and atom count even when effective nuclear charges are missing. Explicit ghost centers are excluded. Unknown ghost/ECP classification and electronic properties stay unknown; the result remains partial.
- Human-readable CLI output separates analysis validation, result status, and source-job termination. FCHK output does not establish source convergence.
- Point ESP explains nuclear, atomic-charge, and density-grid singularities. Zero-charge ghost centers do not create false nuclear singularities.
- Property arrays longer than eight entries are summarized in human-readable
output. Diagnostics and warnings remain visible;
--verbose, JSON, CSV, and Python API results retain full values. JSON field names are unchanged.
Verification and boundaries
The patch adds 12 regression cases. Local verification: 608 passed, 2 skipped, plus lint, distribution tests, and a strict documentation build. A real XYZ summary was checked for CLI/API/stdio MCP parity; a real ORCA output was checked for compact presentation with complete API coordinates.
MCP, output-property extraction, the workbench, and grid-based electronic ESP remain Experimental. These checks do not establish support for every molecule, program version, or job type. See the 0.9.1 notes for the previous resource and export safety corrections.
Historical citation fields
version: "0.9.2"
date-released: 2026-10-01
url: "https://github.com/sha786muhammed/openWFN/releases/tag/v0.9.2"