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1. microsoft/qdk-chemistry microsoft/qdk-chemistry Public

   A high-performance toolkit for quantum and classical chemistry calculations.

   C++ 36 1

2. GauXC 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 d…

   C++ 46 31

3. MACIS MACIS Public

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

   C++ 19 6

4. ExchCXX ExchCXX Public

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

   C++ 28 24

5. IntegratorXX IntegratorXX Public

   Reusable DFT Grids for the Masses

   C++ 19 13

6. linalg-cmake-modules linalg-cmake-modules Public

   A set of CMake Modules for robust linear algebra discovery

   CMake 2 6