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    30 repositories

    • SeQuant

      Public
      SeQuant: Symbolic Algebra of Tensors over Operators and Scalars
      C++
      •
      GNU Lesser General Public License v3.0
      •8•26•23•5•Updated Jan 7, 2026Jan 7, 2026

    • tiledarray

      Public
      A massively-parallel, block-sparse tensor framework written in C++
      C++
      •
      GNU General Public License v3.0
      •58•311•38•7•Updated Dec 29, 2025Dec 29, 2025

    • kit-cmake

      Public
      cmake modules and toolchains
      CMake
      •
      BSD 2-Clause "Simplified" License
      •4•0•0•0•Updated Nov 25, 2025Nov 25, 2025

    • mpqc-docs

      Public
      hosts documentation for MPQC
      HTML
      •1•1•0•0•Updated Nov 13, 2025Nov 13, 2025

    • libintx

      Public
      C++
      •
      Other
      •11•25•4•1•Updated Nov 5, 2025Nov 5, 2025

    • libint

      Public
      Libint: high-performance library for computing Gaussian integrals in quantum mechanics
      C++
      •
      Other
      •103•1•0•0•Updated Oct 16, 2025Oct 16, 2025

    • pybind11

      Public
      Seamless operability between C++11 and Python
      C++
      •
      Other
      •2.3k•0•0•0•Updated Oct 6, 2025Oct 6, 2025

    • BTAS

      Public
      Basic Tensor Algebra Subroutines
      c-plus-plustensortensor-algebra
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •20•48•19•2•Updated Aug 20, 2025Aug 20, 2025

    • umpire-cxx-allocator

      Public
      C++ standard-compliant adaptors for LLNL/Umpire's allocators
      CMake
      •
      MIT License
      •0•1•0•0•Updated Jun 26, 2025Jun 26, 2025

    • valeevgroup.github.io

      Public
      Valeev Group website
      HTML
      •
      GNU General Public License v2.0
      •0•0•0•7•Updated Jun 21, 2025Jun 21, 2025

    • DevOps

      Public
      C++
      •0•0•0•0•Updated May 15, 2025May 15, 2025

    • ExchCXX

      Public
      Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
      C++
      •
      Other
      •24•0•0•0•Updated Apr 7, 2025Apr 7, 2025

    • Umpire

      Public
      An application-focused API for memory management on NUMA & GPU architectures
      C++
      •
      MIT License
      •61•0•0•0•Updated Jul 29, 2024Jul 29, 2024

    • cuda-api-wrappers

      Public
      Thin, unified, C++-flavored wrappers for the CUDA APIs
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •85•0•0•0•Updated Sep 6, 2023Sep 6, 2023

    • mpqc

      Public
      The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
      C++
      •26•77•5•0•Updated Aug 8, 2023Aug 8, 2023

    • Librett

      Public
      C++
      •
      MIT License
      •5•0•0•0•Updated Jul 21, 2023Jul 21, 2023

    • ttg_fork

      Public
      TTG: Template Task Graph C++ API
      C++
      •13•0•0•0•Updated Apr 20, 2023Apr 20, 2023

    • ttg_devreal

      Public
      TTG: Template Task Graph C++ API
      C++
      •13•0•0•0•Updated Apr 20, 2023Apr 20, 2023

    • SeQuant1

      Public
      SeQuant: second quantization toolkit
      GNU General Public License v3.0
      •7•16•0•0•Updated Nov 19, 2022Nov 19, 2022

    • linalg-cmake-modules

      Public
      CMake
      •
      BSD 3-Clause "New" or "Revised" License
      •6•0•0•0•Updated Apr 27, 2022Apr 27, 2022

    • docker-images

      Public
      Makefile
      •0•0•0•0•Updated Jan 15, 2021Jan 15, 2021

    • GauXC

      Public
      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.
      C++
      •
      Other
      •28•0•0•0•Updated Jan 14, 2021Jan 14, 2021

    • scalapackpp

      Public
      C++17 Wrapper for ScaLAPACK
      C++
      •3•0•0•0•Updated May 7, 2020May 7, 2020

    • blacspp

      Public
      Modern C++ (C++17) wrappers for BLACS
      C++
      •2•0•0•0•Updated May 7, 2020May 7, 2020

    • cutt

      Public
      CUDA Tensor Transpose (cuTT) library
      C++
      •28•0•0•0•Updated Apr 13, 2020Apr 13, 2020

    • spack

      Public
      A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
      Python
      •
      GNU Lesser General Public License v2.1
      •2.4k•0•0•0•Updated Aug 28, 2018Aug 28, 2018

    • Elemental

      Public
      Distributed-memory, arbitrary-precision, dense and sparse-direct linear algebra, conic optimization, and lattice reduction
      C++
      •
      Other
      •111•0•0•0•Updated Jun 22, 2018Jun 22, 2018

    • madness

      Public
      Multiresolution Adaptive Numerical Environment for Scientific Simulation
      C++
      •
      GNU General Public License v2.0
      •71•0•0•0•Updated May 30, 2018May 30, 2018

    • iTEBD

      Public
      Test code for prototyping the parallel iTEBD calculation
      C++
      •1•0•0•0•Updated Apr 10, 2015Apr 10, 2015

    • MBEq

      Public
      Derives equations in many-body quantum mechanics
      Python
      •
      GNU General Public License v2.0
      •0•0•0•0•Updated Feb 11, 2014Feb 11, 2014