v0.1.0

🚀 Features

1. Comprehensive Potential Library

   • 7 Pair Potentials: Lennard-Jones, Mie (n-m), Buckingham, Coulomb, Yukawa, Gaussian, Soft sphere
   • 6 Bond Potentials: Harmonic, GROMOS96, Morse, FENE, Cubic, Quartic
   • 5 Angle Potentials: Harmonic, Cosine, Linear, Urey-Bradley, Cross term
   • 4 Torsion Potentials: Periodic cosine, OPLS Fourier, Ryckaert-Bellemans, Harmonic
   • 3 Improper Potentials: Harmonic, Cosine, Distance-based
   • 2 H-Bond Potentials: DREIDING 12-10, LJ-Cosine
   • 6 Meta Wrappers: Cutoff, Shift, Switch, Softcore, Scaled, Sum

2. High-Performance Architecture

   • Zero Heap Allocation: All computations on the stack, suitable for tight loops and embedded systems.
   • Branchless Kernels: Mask-based conditionals for vectorization-friendly code.
   • Optimized Algorithms: Precomputed coefficients, shared subexpressions, Horner's method, Chebyshev recursion.
   • ~650M interactions/sec: LJ energy+force throughput on modern CPUs.

3. Physically Accurate

   • Analytically Correct: All formulas verified against literature; numerical derivative validation for every potential.
   • CODATA 2018 Constants: SI-compliant physical constants with unit conversion utilities.
   • Force Field Compatible: Supports AMBER, CHARMM, OPLS, GROMOS, and DREIDING conventions.

4. Portability & Usability

   • no_std Support: Fully compatible with embedded devices, kernels, and WASM (via libm).
   • Generic Precision: Unified API for both f32 and f64 via the Vector trait.
   • Dual API: High-level structural API for safety, low-level trait API for raw performance.

New Contributors

• @TKanX Lead Developer

Full Changelog: https://github.com/TKanX/potentials/commits/v0.1.0