Atomli 0.1.7 — independent engines

Atomli 0.1.7 — independent engines

This release provides a complete, verified macOS Apple Silicon family of four matching wheels. Standard CPython 3.10–3.14 was tested. Linux and Windows split wheels are not included; earlier monolithic assets are not mixed with this family. Distribution is through GitHub Releases. The optional engine packages were not uploaded to PyPI.

Package split

Package	Contents	Compressed wheel size
atomli	Structures, constraints, optimizers, MD, I/O, LJ and D3	2.55 MB
atomli-tb / atomli_tb	GFN2-xTB, g-xTB and D4	6.31 MB
atomli-dft / atomli_dft	Molecular and periodic QC	23.64 MB
atomli-mlip / atomli_mlip	Machine-learning potentials	4.95 MB

Each engine has an independent build graph. The core has no QC, TB or MLIP engine dependency. Public calculator imports remain from atomli.calculators import QC, XTB, MLIP, DFTD4. Engine versions and binary protocols are checked against the core. Broken installed plugins report explicit errors; missing optional engines do not affect core workflows. Model weights remain separate runtime downloads.

Repairs included

The split boundary preserves explicit charge/spin metadata, calculator settings, retained state and cached-property semantics. Phonon force-cache identity includes the actual engine binary, and phonon work preserves independent calculator state. GPU g-xTB force evaluation now receives the actual final exchange source produced by resident SCF. Both direct-force and energy-then-force calls pass, including changed geometry, reset and CPU parity. Energy-only requests keep their existing readback contract. The release publisher also rejects mislabeled platforms, filename/metadata mismatches, altered wheels and incomplete engine families.

Verification

The final installed family passed 149 battery/split-wiring cases, 108 compatibility/settings/stub cases and 12 wheel-runtime cases. An isolated core-only environment passed 204 workflow cases, with one unsupported ASE cubic-HCP reference skipped. Release, dependency-graph and downloader contracts passed 21 cases. Runtime smoke checks passed on CPython 3.10, 3.11, 3.12, 3.13 and 3.14. CPU/GPU TB and MLIP checks include nonzero forces; the checked MLIP maximum force difference was 1.18e-6 eV/angstrom. Focused test deadlines and numerical tolerances were preserved. These checks do not establish battery-voltage accuracy or a general wall-time speedup.

Install

Download download-engines.py from this release, then run:

python -m pip install packaging
python download-engines.py --tag v0.1.7 --engines all --install

Use --engines none for core only, dft, tb, or mlip for one engine, or dft,tb for QC+D4. The downloader selects the compatible platform family and verifies every wheel against release-manifest.json. SHA256SUMS covers the wheels, manifest and downloader. Core and engine versions must match exactly.

Private Rust/WGSL sources, native build snapshots and MLIP model weights are excluded from these release assets. Free-threaded CPython, PyPy and additional target platforms require separate artifacts and verification.