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Atomli 0.1.6

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@itsuwari itsuwari released this 20 Sep 17:26
6992cfe

Atomli 0.1.6 updates molecular and periodic QC memory planning and GPU work reuse.

  • RI cache admission accounts for retained topology and primitive plans.
  • Response calculations stream AO blocks when retained data exceeds the working allowance.
  • Geometry replacement releases the previous state before the next SCF calculation.
  • Direct integral storage follows the caller's allowance.
  • PBE skips unused kinetic-energy-density work.
  • DIIS and molecular grids avoid duplicate storage.
  • Restricted molecular QC reuses GPU state and force projections across geometry changes.

The working allowance is not a total process memory limit.
Mandatory matrices and allocator overhead can exceed it.
Large Newton response calculations recompute exact integral contractions; their large-system runtime remains unmeasured.
Numerical tolerances, basis support, and Python requirements remain unchanged.

The release provides five cp310-abi3 wheels for standard CPython 3.10 and later.
The release manifest records installed-wheel checks on macOS ARM64 and Linux x86-64.
Linux ARM64 and both Windows targets have static verification only because target runtimes were unavailable.
Private Rust source and model weights remain outside the wheels.

The attached manifests record source hashes, wheel hashes, and numerical validation results.