autofragment
ActiveAutomatic molecular fragmentation library for fragment-based quantum chemistry calculations. Generates fragment definitions from molecular structures.
PythonFragmentationQCSchema
Bryce M. Westheimer, PhD
Scientific Software Developer & Researcher specializing in computational chemistry, high-performance computing, and scientific software engineering.
Currently open to new opportunities in industry, national labs, and academia.
Featured Projects
Selected work in computational chemistry and scientific software
LibAccInt
ActiveOpenMP and GPU accelerated integral calculations for quantum chemistry. Provides high-performance one- and two-electron integral evaluation.
C++OpenMPCUDA
Distributed Template Library
ActiveSTL-like ergonomics for distributed and heterogeneous computing, with bindings for C, Fortran, and Python to enable multi-language HPC workflows.
C++MPIHPC
Latest Insights
Technical articles on computational chemistry, software development, and scientific computing
GPU-Accelerated Molecular Integrals: Turning Irregular Work into Fast Computation
How shell-set batching, adaptive dispatch, and consumer-driven accumulation make GPU acceleration practical for two-electron integral evaluation in quantum chemistry.
quantum-chemistrygpuhpcmolecular-integralslibaccint