Atomli 0.1.5

Atomli 0.1.5 corrects Vulkan shader descriptor bindings for QC calculations.
Caffeine SCF and periodic TiO₂ calculations now pass the retained comparison fixtures on NVIDIA A100.
The macOS Metal wheel passes the same four cases on Apple M4 Max.

The comparison covers caffeine PBE, r²SCAN, SKALA 1.1, and periodic TiO₂ PBE.
It checks energy and forces across three changed geometries with retained calculator state.
TiO₂ also includes stress.
The A100 TiO₂ maximum energy error is 0.0000437 eV.
Acceptance limits remain 0.1 eV, 0.1 eV/Å, and 0.02 eV/ų.

Both native wheels pass 69 package tests on each CPython version from 3.10 through 3.14.
All five wheels pass metadata, native binary, and stable ABI checks.
Linux ARM64 and Windows x86-64/ARM64 have static verification only.
No target runtime was available for those three platforms.

Install from PyPI:

python -m pip install --upgrade atomli==0.1.5

The cp310-abi3 wheels support standard CPython 3.10 and later.
Free-threaded CPython and PyPy require separate validation.
Wheels contain compiled binaries and Python modules.
Model weights remain runtime downloads.

manifest.json records artifact hashes, runtime coverage, and working-tree source hashes.
qc-validation.json records the installed-wheel numerical results and reference hashes.
SHA256SUMS covers the wheels and evidence files.
These checks do not establish a performance improvement.