v0.3.0

🚀 Features

• Enhanced Buckingham Potential with Energy Reflection
  • Upgraded from constant penalty to energy reflection at the local maximum ($r = r_{\text{max}}$) to handle short-range divergence.
  • Parameters expanded from 4-tuple to 5-tuple: (A, B, C, r_max², 2E_max).
  • C¹ continuous: Force is continuous and equals zero at the boundary from both sides.
  • Correct physics: Energy diverges to $+\infty$ as $r \to 0$ (Pauli repulsion).
  • Branchless implementation: Uses arithmetic masking for SIMD-friendly vectorization.

🛠️ Improvements

• Removed SplinedBuckingham Potential
  • Eliminated the C² continuous rational function variant.
  • Rationale: 99% of MD simulations use Velocity Verlet integrators, which only require C¹ continuity (force continuity). C² is unnecessary for standard practice.

Contributors

• @TKanX Lead Developer

Full Changelog: v0.2.0...v0.3.0