davpoolechem
I live at the intersection of Physical Chemistry Road, Mathematics Street, and Software Engineering Avenue.
Georgia Institute of TechnologyAtlanta, Georgia
Pinned Repositories
chem-324-programming-tutorials-final-project
ga-conda-pkg
Recipe for building local Global Arrays package in Conda
GauXC
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
gpu_dlpno_ccsd
Testing how to write a Psi4 plugin
group-programming-modern-cxx
Demo of some modern features of C++
group-programming-pytest
hexo-autolinker
Automatic link generation in Hexo posts
JuliaChem.jl
A research-grade quantum chemistry program written in Julia
JulTran
A Julia=>Fortran95 transcompiler specialized to create OpenMP code
MATH.jl
Mathematics and Arithmetic for Humans - A Julia DSL for expressive products and summations
davpoolechem's Repositories
davpoolechem/JuliaChem.jl
A research-grade quantum chemistry program written in Julia
davpoolechem/JulTran
A Julia=>Fortran95 transcompiler specialized to create OpenMP code
davpoolechem/MATH.jl
Mathematics and Arithmetic for Humans - A Julia DSL for expressive products and summations
davpoolechem/chem-324-programming-tutorials-final-project
davpoolechem/ga-conda-pkg
Recipe for building local Global Arrays package in Conda
davpoolechem/GauXC
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
davpoolechem/gpu_dlpno_ccsd
Testing how to write a Psi4 plugin
davpoolechem/group-programming-modern-cxx
Demo of some modern features of C++
davpoolechem/group-programming-pytest
davpoolechem/hexo-autolinker
Automatic link generation in Hexo posts
davpoolechem/JulBLAS
A native Julia implementation of BLAS
davpoolechem/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
davpoolechem/libint_compiler.jll
davpoolechem/NaN-Demo
A couple of short demos demonstrating the properties of NaNs in C++
davpoolechem/ParallelFibb
A parallelized implementation of Fibonacci number computation using recursion
davpoolechem/molssi_best_practices
A sample package for the 2023 MolSSI Software Fellows Bootcamp
davpoolechem/periodic-table
davpoolechem/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
davpoolechem/psi4numpy
Combining Psi4 and Numpy for education and development.
davpoolechem/Py2Jul
A Python => Julia transcompiler, written in Julia
davpoolechem/RuPi
Computing digits of Pi in Rust
davpoolechem/sphinx-autodoc-example
Tutorial about how to use sphinx to automatically generate documentation
davpoolechem/SymMatrices
Packed-storage symmetric matrix implementation in Julia
davpoolechem/v2rdm_casscf
A variational 2-RDM-driven CASSCF plugin to Psi4