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1. microsoft/qdk-chemistrymicrosoft/qdk-chemistryPublic

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

   C++ 68 28

2. GauXCGauXCPublic

   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++ 50 38

3. MACISMACISPublic

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

   C++ 21 7

4. ExchCXXExchCXXPublic

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

   C++ 28 26

5. IntegratorXXIntegratorXXPublic

   Reusable DFT Grids for the Masses

   C++ 19 14

6. linalg-cmake-moduleslinalg-cmake-modulesPublic

   A set of CMake Modules for robust linear algebra discovery

   CMake 3 6