Isurwars/Correlation: Correlation 3.7.0

Isaías Rodríguez Aguirre, Mineralwater Xu

[3.7.0] - 2026-07-24 Added Multi-Vendor GPU Acceleration Framework: Implemented SYCL-based GPU acceleration for distance, $S(Q)$, and Steinhardt parameter calculators (GPUDistanceCalculator, GPUSQCalculator, GPUSteinhardtCalculator) with runtime fallback and device detection. GPU Portability Abstraction Layer: Added GPUPortability layer featuring unified HIP and CUDA compatibility wrappers for high-throughput pairwise distance calculations. Machine Learning Interatomic Potentials (MLIP): Integrated MLIPCalculator and MLIPInterface for machine learning interatomic potential calculations. Modular SIMD Acceleration Framework: Introduced modular SIMD acceleration with AVX2, AVX512, and scalar fallbacks, including vectorized dot_block kernels and templatized SIMD data structures (Vector3SIMD). Configurable Floating-Point Precision: Replaced hardcoded double precision with real_t type aliases across all core calculators, readers, plotters, and test suites, enabling runtime/compile-time single or double precision builds via USE_SINGLE_PRECISION. Cross-Platform PyPI Wheel Automation: Added repair_wheel.py helper script to automate oneTBB dependency vendoring and rpath patching for Python wheel builds. Changed & Refactored Parameter Struct Standardization: Refactored DADCalculator, VDOSCalculator, ScaleBins, and RDFCalculator call interfaces to use dedicated parameter structures (ScaleBinsParams, VDOSParams, RDFNormalizationParams) for type-safe dispatch. Graph Edge Representation: Introduced unified Edge structure and overloaded addDirectedEdge in DistanceCalculator for cleaner AST and graph edge insertion. Codebase Modernization & Linter Compliance: Replaced reinterpret_cast with C++20 std::bit_cast, standardized PRNG seeding in tests, and eliminated all NOLINT/NOLINTNEXTLINE inline suppressions across source files and documentation. Project-Wide Formatting: Applied uniform clang-format styling across the entire project codebase. Packaging & Build System: Enforced static builds for voro++, standardized installation prefixes, and updated .desktop entry paths. Performance & Optimization Voronoi Topology Optimization: Accelerated VoronoiCalculator by caching thread-local buffers, filtering parasitic edges in Voronoi signatures, and optimizing particle ordering in periodic boundary containers. Bounds-Checked Operator Efficiency: Replaced unchecked raw array indexing with bounds-safe .at() calls in mathematical structures, while keeping direct array indexing in performance-critical Matrix3 operator kernels. Bit-Canonical Sampling: Implemented portable bit-canonical random sampling and modularized linear slope fitting in analysis modules. Fixed Voronoi Coordinate Normalization: Corrected floating-point normalization and hyperuniformity fitting bounds for Voronoi coordinate calculations. Cross-Platform Stat Header: Corrected header paths for filesystem stat structure to ensure cross-platform header compatibility. Precision Test Assertions: Migrated floating-point test assertions to custom IsRealEq matchers for reliable multi-precision test validation. Full Changelog: https://github.com/Isurwars/Correlation/compare/v1.0.0...v3.7.0