davpoolechem

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

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

JulBLAS

A native Julia implementation of BLAS

libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

libint_compiler.jll

NaN-Demo

A couple of short demos demonstrating the properties of NaNs in C++

ParallelFibb

A parallelized implementation of Fibonacci number computation using recursion

molssi_best_practices

A sample package for the 2023 MolSSI Software Fellows Bootcamp

periodic-table

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psi4numpy

Combining Psi4 and Numpy for education and development.

Py2Jul

A Python => Julia transcompiler, written in Julia

RuPi

Computing digits of Pi in Rust

sphinx-autodoc-example

Tutorial about how to use sphinx to automatically generate documentation

SymMatrices

Packed-storage symmetric matrix implementation in Julia

v2rdm_casscf

A variational 2-RDM-driven CASSCF plugin to Psi4