Release history
Look up changes and support limits for older versions here. To install or use openWFN today, start with Installation or Start here.
0.13.0 — workflow and resource fixes
Improves guided navigation, assistant responses, reader edge cases, exports and workbench reset behavior. Grid processing uses bounded chunks and batch workers respect available-memory estimates. Scientific validation limits remain unchanged.
0.12.0 — guided workflows and scientific assistant
Adds guided workflows, included file readers, local MCP and a scientific terminal assistant. It also improves input and output handling. Each scientific method keeps its own validation limits.
0.11.0 — Hirshfeld, spectroscopy, and excited states
Stable feature release integrating ordinary Hirshfeld populations/charges, Gaussian vibrational spectroscopy, and method-general excited-state/UV–Vis post-processing through the shared analysis, export, report, MCP, and Workbench infrastructure. Hirshfeld is Validated only for its documented H/C/N/O all-electron scope; vibrational spectroscopy and excited-state/UV–Vis analyses remain Experimental pending independent external validation.
0.10.1 — release evidence and reproducibility hardening
Corrective release-quality patch for the 0.10 stable line. It removes stale release-state documentation, centralizes current validation status in the canonical manifest, packages the complete everyday-QC corpus, and verifies the same real workflows against both the built wheel and the package downloaded from public PyPI. Scientific numerical kernels and validation tolerances are unchanged.
0.10.0 — everyday QC stable release
Stable package release of the candidate's documented everyday QC, interface and resource scope. Individual scientific validation labels and limitations remain unchanged.
0.10.0rc1 — everyday QC release candidate
An opt-in candidate with MO cubes/composition, Mayer, DOS/PDOS, native point ESP, tested interfaces and resource safety. The stable line at that historical candidate stage was 0.9.2.
0.9.2 — summary and CLI clarity
This patch retains element composition in structure-only summaries, separates analysis validation from source-job status, explains ESP singularities, and abbreviates long property arrays in human-readable output.
0.9.1 — resource and export safety
This patch bounds molecular grid allocation, fixes Molden detection and structure-only geometry, and preserves scientific warnings in ESP and exports.
0.9.0 — interoperability and workflow hardening
Version 0.9.0 adds capability-aware interoperability and mixed-format workflow hardening, plus Experimental output extraction and local MCP tools.
0.8.2 — post-release scientific edge hardening
Version 0.8.2 is a corrective patch release for three edge cases found by the full post-0.8.1 workflow audit. It restores post-HF SCF-density provenance warnings for real Gaussian method labels, derives the scientifically defined alpha/beta/zero-spin density channels for restricted closed-shell files that omit an explicit spin-density matrix, and returns transparent partial frontier results for valid one-electron or empty-spin-channel cases instead of failing the whole analysis.
0.8.1 — scientific correctness hardening
Version 0.8.1 strengthens the stable 0.8 interfaces against silent scientific errors. It adds source-faithful ECP/ghost nuclear charges, conservation enforcement, explicit density provenance, spin-complete unrestricted frontier analysis, ROHF classification, occupation-aware frontier selection, safer cube validation, Löwdin conditioning diagnostics, chunked density grids, and permanent regression coverage for these cases.
0.8.0 — stable analysis contracts
Version 0.8.0 promotes the tested 0.8 interfaces to a stable release. It adds strict option and finite-value validation, makes high-level Python results consistent and provenance-bearing, and clarifies public atom numbering and the preferred automation API. Scientific capability labels remain scoped to their documented validation evidence.
0.8.0a2 — installed examples and bounded batching
Version 0.8.0a2 makes the alpha easier to evaluate from a built wheel, bounds parallel work for large collections, adds repeatable throughput evidence, and avoids plotting imports during ordinary CLI startup. Scientific capabilities and validation claims are unchanged.
Read the detailed 0.8.0a2 notes
0.8.0a1 — reproducible analysis contracts and resilient batching
Version 0.8.0a1 is an alpha release of the v0.8 foundation. It introduces the schema-2.0 calculation boundary, versioned result envelopes, named analysis execution, provenance-rich batch manifests, recursive discovery, CSV indexing, and crash-safe resume. It also establishes the redesigned documentation and unified project identity.
Read the detailed 0.8.0a1 notes
0.7.2 — spherical basis and workflow consistency
Version 0.7.2 adds Gaussian real spherical basis support through H shells (5D, 7F, 9G, 11H), makes molecular summaries consistently available through structured renderers, fixes dynamic MOL/SDF version metadata, adds configurable validation-grid controls, and restores clean checkpoint-conversion error handling.
0.7.1 — corrective release
Version 0.7.1 repaired CLI routing, offline-workbench JavaScript, overwrite guidance, and responsive documentation layout without changing the v0.7 scientific capability boundaries.
0.7.0 — analysis workbench
Version 0.7.0 introduced the typed calculation model, structured CLI output, nested geometry/orbital/population/density/ESP commands, batch processing, reproducible reports, expanded structure and table exports, and the standalone offline molecular workbench. It also added explicit Stable, Validated, Experimental, and Unsupported capability labels.
0.6.1 — maintenance and packaging
Version 0.6.1 synchronized package metadata, clarified checkpoint conversion, repaired Python 3.10 compatibility, and established tested wheel building and credential-free PyPI publication.
Earlier releases
Versions 0.4.0–0.6.0 established FCHK parsing, molecular summaries, geometry and topology commands, XYZ export, interactive mode, and the standalone molecule viewer. Consult the repository tags for the exact source at each release.
Versioning guidance
For research, record the exact version from openwfn --version and preserve the command and input checksum. The online handbook follows the current main branch; release notes describe version-specific differences.