Skip to content

openWFN 0.9.1

Release date: October 1, 2026. These historical notes describe the 0.9.1 fixes. The patch added no analysis methods or broader scientific validation claims.

Install

python -m pip install --upgrade openwfn==0.9.1
python -m openwfn.cli --version

For optional formats, output properties and local MCP:

python -m pip install "openwfn[interop,outputs,mcp]==0.9.1"

Corrections

  • Molecular grids above 2,000,000 points are rejected before allocation. AO evaluation chunks shrink for larger bases. Increase spacing or reduce padding when a request is rejected; settings are never silently changed. Check density conservation and convergence after changing them. This is not a guarantee that every calculation fits on every machine.
  • Molden ingestion recognizes Psi4-style .molden.input filenames and the [Molden Format] header on otherwise unrecognized inputs. Batch discovery recognizes the compound extension.
  • Atomic-charge ESP retains population conservation warnings and partial status.
  • HTML/Markdown reports display warnings and partial status. Workbench payloads retain scientific status and warnings; the viewer labels ghost centers and displays field warnings. Files without a LUMO retain a usable HOMO field.
  • Structure exports warn when charge or spin multiplicity will be lost. They remain structure exports, not electronic-state round-trips.
  • Python distance, angle and dihedral methods accept isolated structure data without a complete wavefunction. Periodic minimum-image geometry is not provided.

Verification and boundaries

The patch adds 23 regression cases, including a safe pre-allocation check, CLI JSON/API resource errors and generated viewer behavior. Local verification: 596 passed, 2 skipped, plus lint, packaging tests and a strict documentation build.

MCP, source-reported output extraction, the workbench and grid-based electronic ESP remain Experimental. Ingestion support does not imply availability of every analysis. Validated results remain scoped to their named fixtures and tolerances.

See the 0.9.0 notes for interoperability and API migration details.