PyAR 1.5.2

PyAR 1.5.2

PyAR 1.5.2 is a maintenance release focused on safer backend optimization results and failure handling, clearer per-input outcomes, safer configuration/profile writes, and synchronized CLI and installation guidance.

Highlights

• Require valid convergence evidence, finite energy and geometry, and matching input identity before accepting ORCA, xTB, and geomeTRIC optimization results. Cache provenance is checked, stale success markers are isolated, and molecular geometry is preserved when a backend fails.
• Continue independent reaction orientations, growth candidates, and standalone optimizations after per-job backend failures while retaining diagnostics and failure status.
• Correct ORCA Hartree-Fock Coulomb fitting input, improve per-input optimization reporting, and show cumulative dry-run stages for reaction and bond scans.
• Publish configuration and profile files atomically without overwriting existing files unless --force is requested.
• Synchronize Python support, installation guidance, command-line documentation, and release notes with the package metadata.

Validation

The exact release candidate passed required CI on Python 3.10–3.13, documentation checks, packaging builds, clean wheel/sdist installations, and supported optional-extra installation checks. Scientific evidence is deliberately scoped: the release includes a real xTB GFN2 three-point H₂ bond-scan smoke and the previously owner-approved H₂ energy/gradient consistency case. Broader reaction-path, NEB/TS/frequency/IRC, aggregation/conformer, microsolvation, and non-xTB scientific validation are not claimed by this maintenance release.

The installed PyPI wheel and source distribution hashes were verified against the approved build. A clean PyPI installation, pip check, import-origin check, and pyar-cli --help / pyar --help all passed.

Artifacts

• Wheel SHA-256: c63927e0aaa74d91b8d17239b71b57028e2fac6e901974383f90fac75b4a244b
• Source distribution SHA-256: e0fedb6878f438ba0882f9d91049b69e8e9e1d70657e3398f0d6a823fd0d127a