wavefunction91

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.

ExchCXX

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++

MACIS

A modern C++ library for high-performance configuration interaction methods

HAXX

HAXX (Hamilton's Quaternion Algebra for CXX) is a C++ software infrastructure for the development of efficient scalar and tensorial quaternion algorithms.

IntegratorXX

Reusable DFT Grids for the Masses

scalapackpp

C++17 Wrapper for ScaLAPACK

cmake-modules

Collection of modern CMake modules that target HPC software

linalg-cmake-modules

A set of CMake Modules for robust linear algebra discovery

blacspp

Modern C++ (C++17) wrappers for BLACS

BTAS

Basic Tensor Algebra Subroutines

CXXBLACS

A simple C++ Wrapper for BLACS along with minimal extra functionality to aid the the high-level development of distributed memory linear algebra

madness

Multiresolution Adaptive Numerical Environment for Scientific Simulation

wavefunction91.github.io

blaspp

BPHash

Simple hashing library for C++

CMakePackagingProject

A C++ dependency manager written in CMake

cuda_gau_eval

CV

My CV

DFTNotes

Notes on spinor DFT theories

dvcxx

Modern C++ GPU memory management

gau2grid

Fast computation of a gaussian and its derivative on a grid

lapackpp

libint

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

LibPFASST

A lightweight implementation of the PFASST algorithm

linter-action-example

METIS

METIS - Serial Graph Partitioning and Fill-reducing Matrix Ordering

PhD-Thesis

skywalking-eyes

A full-featured license tool to check and fix license headers and resolve dependencies' licenses.

tiledarray

A massively-parallel, block-sparse tensor framework written in C++

trexio

TREX I/O library