v0.3.0

What's New

Features

• Atom scan subcommand — compute 3D interaction tables (R, θ, φ) between a rigid body and a single atom type (duello atom-scan)
• Analytical Coulomb/Yukawa — evaluated without cutoff in all backends (reference, SIMD, GPU); short-range potentials remain splined for GPU/SIMD
• SIMD backend — portable AVX2 (x86_64) and NEON (aarch64) support
• GPU backend — wgpu compute shaders (~22× speedup over reference)
• Auto backend detection — selects GPU if available, otherwise SIMD

Improvements

• Extracted icotable crate for table/icosphere modules
• Split short-range spline from analytical Coulomb in GPU/SIMD backends
• Configurable spline grid options (--grid CLI flag): grid type, size, shift, energy cap
• Updated dependencies: faunus v0.2.0, interatomic v0.5.0, pure Rust (no C dependencies)
• README fixes: typos, corrected HTML, PyPI logo rendering

Breaking Changes

• Backend names renamed (cpu → reference, cpu-splined → cpu)

Full changelog: v0.1.0...v0.3.0