Polyquant

Polyquant uses C++20. This is required because the CI operations use https://en.cppreference.com/w/cpp/header/bit.

Dependencies

Dependencies that must be installed by the user

• libeigen/eigen Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.

• boostorg/boost Super-project for modularized Boost

• mcodev31/libmsym molecular point group symmetry lib

For a production build (These are installed via CMake's FetchContent)

• catchorg/Catch2 A modern, C++-native, test framework for unit-tests, TDD and BDD - using C++14, C++17 and later (C++11 support is in v2.x branch, and C++03 on the Catch1.x branch) Polyquant uses Catch2 for testing.

• nlohmann/json JSON for Modern C++

  Polyquant uses nlohmann/json to parse the MolSSI/QCSchema-like input format

• evaleev/libint Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

  Polyquant uses evaleev/libint to calculate integrals over gaussian basis functions. To convert for qmcpack you need to configure with -with-cartgauss-ordering=gamess

  The libint branch has a configured library compatible with Polyquant. It is recommended to build the libint branch, install, and then build the main branch.

• BlueBrain/HighFive HighFive - Header-only C++ HDF5 interface

  Polyquant uses BlueBrain/HighFive to dump HDF5 files for use with QMCPACK and for restarts.

For a debug build

• include_what_you_use include_what_you_use lets you check that the headers aren't including too much unnecessary stuff.

For documentation:

Polyquant uses a combination of libraries to generate documentations from comments included in the source:

• doxygen
• breathe
• exhale
• sphinx
• m2r

For formatting the source

• clang-format

  Polyquant uses clang-format to format all of the hpp and cpp files

• cmake-format

  Polyquant uses cmake-format to format all of the CMakeLists.txt

To install dependencies on Arch:

pacman -Syu clang
yay -Syu cmake-format include-what-you-use doxygen
pip install sphinx sphinx-rtd-theme breathe exhale m2r --user