v0.2.0

Changed

• Project now uses C++ 20 (primarily for std::span). This is great for ergonomics and makes a future Eigen3 port much easier (Eigen::Map is very similar)
• Nanobind exports replace pybind11
• Optimizers are now header-only
• Locality code is now header-only
• Vec3 and Quaternion are now header-only
• BondOrder is now header-only
• Metrics and Utils (excluding QlmEval) are now header only
• pgop.py::BOOSOP code is now in separate file boosop.py.
• Many std::vector<std::vector<...>> are now vectors of pointers, allowing for copy- and move- free access to python data. Matrix elements are accessed with std::span and cast to statically-allocated types for performance.
• py::array are now replaced with std::vector or type* pointers
• Implied rotation matrix type (std::vector<double>) is now typedef RotationMatrix = std::array<double, 9>
• Use Python stable ABI (abi3).
• Massive perfomance updates all around
• Added SIMD via ISPC for extra speedup

Removed

• PGOPStore
• BOOSOPStore
• Unused python bindings (quaternion, vec3, QLMEval, metrics)

Added

• m_group_sizes class method for PGOP, which stores the size of each group (currently, (group order - 1) * 9). Previous code used vector.size, which requires copies and allocations for both individual elements and entire groups.
• RotationMatrix std::array wrapper for fast and strongly typed vector rotations
• -DENABLE_PROFILING flag to allow for easy profiling
• spatula.optimize.NoOptimization now accepts orientation=(w, x, y, z) so PGOP/BOOSOP can evaluate at a fixed normalized quaternion without running an optimization loop.
• Pre-built wheels using ISPC for increased performance

Updated

• bs_thread_pool 3.1.0 -> 5.2.0
• Thread pool now attempts to pin threads on Unix
• Thread-local buffers are now used to reduce parallel memory allocations

v0.1.1

Added:

• Python 3.14 support.
• Python 3.10 and 3.11 wheels on PyPI.
• Pytest mode to run tests for single example per point group.

Fixed:

• Windows failures catching.

v0.1.0

Added:

• First PyPI release.

Changed:

• Documentation improvements.
• CI improvements.