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blacspp

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

btas

Basic Tensor Algebra Subroutines

cuda-api-wrappers

Thin, unified, C++-flavored wrappers for the CUDA APIs

cutt

CUDA Tensor Transpose (cuTT) library

devops

docker-images

elemental

Distributed-memory, arbitrary-precision, dense and sparse-direct linear algebra, conic optimization, and lattice reduction

exchcxx

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

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.

itebd

Test code for prototyping the parallel iTEBD calculation

kit-cmake

cmake modules and toolchains

libint2-python

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

libintx

librett

linalg-cmake-modules

madness

Multiresolution Adaptive Numerical Environment for Scientific Simulation

mbeq

Derives equations in many-body quantum mechanics

mpqc

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

mpqc-docs

hosts documentation for MPQC

pybind11

Seamless operability between C++11 and Python

scalapackpp

C++17 Wrapper for ScaLAPACK

sequant

SeQuant: Symbolic Algebra of Tensors over Operators and Scalars

sequant1

SeQuant: second quantization toolkit

spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

tiledarray

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

ttg_devreal

TTG: Template Task Graph C++ API

ttg_fork

TTG: Template Task Graph C++ API

umpire

An application-focused API for memory management on NUMA & GPU architectures

valeevgroup.github.io

Valeev Group website