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Module parallel

sci_form::distgeom

Module parallel 

Source
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Parallel distance bounds evaluation and GPU-accelerated Floyd-Warshall.

  • Rayon-parallelized distance bounds matrix evaluation for ETKDG
  • GPU Floyd-Warshall for shortest-path smoothing on molecules >500 atoms

Structs§

ParallelBoundsConfig
Configuration for parallel distance bounds computation.
ParallelBoundsResult
Result of parallel bounds evaluation.

Functions§

compute_bounds_parallel
Evaluate distance bounds in parallel using rayon.
floyd_warshall_cpu
CPU Floyd-Warshall for triangle inequality smoothing.
floyd_warshall_parallel
Parallel Floyd-Warshall using rayon for the inner loops.
smooth_bounds_gpu
GPU-accelerated Floyd-Warshall for triangle inequality smoothing.