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perf: lightning-fast vectorized PDF calculators - #76

Merged

sbillinge merged 8 commits into

diffpy:mainfrom

SYMSCAE:vectorized

Nov 14, 2026

Merged

perf: lightning-fast vectorized PDF calculators#76
sbillinge merged 8 commits into
diffpy:mainfrom
SYMSCAE:vectorized

Commits on Nov 11, 2026
- refactor: replace Boost hash and uBLAS with fixed-size types
  SYMSCAE
  committed
  73981a6
- perf: vectorize Gaussian and Debye calculations
  SYMSCAE
  committed
  28ea6ae
- perf: batch periodic bonds and reuse symmetry positions
  SYMSCAE
  committed
  e030b64
- build: optimize the shared library
  SYMSCAE
  committed
  e227189
- perf: faster fft with cache
  SYMSCAE
  committed
  07a2a04
Commits on Nov 13, 2026
- fix: improve gaussian peak numerical stability
  SYMSCAE
  committed
  980c662
- fix: address MSVC simd symbol leak
  SYMSCAE
  committed
  0ed85a5
- [pre-commit.ci] auto fixes from pre-commit hooks
  pre-commit-ci[bot]
  committed
  bd2b749