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openWFN 0.8.0a1

Historical alpha notes. Version 0.8.0a1 introduced versioned calculation and result records, source tracking and resumable batch runs. It retained the 0.7 scientific methods.

Highlights

  • A schema-2.0 calculation boundary records source identity, parser provenance, canonical source format, and named transformations.
  • The analysis registry provides one named execution surface for Python and batch callers.
  • Versioned result envelopes carry analysis identity, scientific data and units, validation state, warnings, timing, provenance, and structured failure details.
  • Batch manifests can request multiple analyses, discover supported files recursively, write deterministic CSV indexes, and resume safely from persisted results.
  • The documentation now provides task-oriented workflows, API and CLI reference material, scientific-method explanations, capability boundaries, and a unified project identity.
  • Input inspection distinguishes molecular calculations, metadata-only Gaussian outputs, and volumetric cube grids without attempting unsupported analyses.
  • Large molecular structures use spatially indexed bond detection, avoiding exhaustive all-pairs distance checks while preserving the covalent-radius criterion.
  • FCHK real arrays accept standards-compliant adjacent signed fields, and MOL/SDF V2000 markers are handled case-insensitively.
  • FCHK compatibility covers redundant atom-count omission and producer-specific title text; common XYZ trailing columns/blank lines and standard PDB element inference are also accepted.

Scientific scope

The numerical methods and capability labels from 0.7.2 remain in force for this alpha:

  • Validated capabilities have permanent reference cases with explicit tolerances in the validation registry.
  • Experimental capabilities are available for evaluation but require independent checking before publication.
  • Unsupported combinations fail explicitly rather than silently approximating a result.

Gaussian formatted checkpoint files remain the primary quantitative wavefunction input. Structure-only formats do not provide the basis, orbital, or density information required for wavefunction analyses. Support for additional electronic-structure programs remains future work and is not claimed by this release.

Alpha compatibility

The calculation and result schemas are versioned so stored output can be identified and migrated deliberately. Because this is an alpha, compatibility-driven refinements may occur before 0.8.0. Pin openwfn==0.8.0a1, preserve the input checksum and generated manifest, and record the complete command used for research evaluation.

Verification

The release gate covers Python 3.10–3.13, macOS and Windows smoke tests, distribution installation, strict documentation builds, and the permanent scientific validation suite. Release artifacts are checked before publication, and PyPI publication uses credential-free Trusted Publishing from an approved GitHub release.

Read the validation status, limitations, and releasing procedure before using this alpha in a research workflow. Documentation is deployed through GitHub Pages.