CMake Configuration Options =========================== This section provides an overview of the available CMake configuration options for building GauXC with Skala support, as well as the required dependencies for each configuration. .. _gauxc-cmake-deps: GauXC dependencies ------------------ The following dependencies are required for building GauXC with Skala support: - C/C++ compiler (with C++17 support) - CMake (version 3.20 or higher) - `exchcxx `__\ * (version 1 or higher) - `libxc `__\ * (version 7 or higher) - `integratorxx `__\ * (version 1 or higher) - `gau2grid `__\ * (version 2.0.6 or higher) - `libtorch `__ (CPU or CUDA version depending on your configuration) - `nlohmann_json `__\ * (version 3.9.1 or higher) - BLAS library (like OpenBLAS, MKL, etc.) When building with Fortran support via :cmake:variable:`GAUXC_ENABLE_FORTRAN` (default ``off``), a Fortran compiler is also required. When building with MPI support via :cmake:variable:`GAUXC_ENABLE_MPI` (default ``off``), the following dependencies are also required: - MPI implementation (like OpenMPI, MPICH, etc.) When building with CUDA support via :cmake:variable:`GAUXC_ENABLE_CUDA` (default ``off``), the following dependencies are also required: - CUDA toolkit - `cuBLAS library `__ - `Cutlass library `__\ * - `CUB library `__\ * When building with HDF5 support via :cmake:variable:`GAUXC_ENABLE_HDF5` (default ``on``), the following dependencies are also required: - `HDF5 `__ - `HighFive `__\ * (version 2.4.0 or higher) All libraries marked with a * can be automatically fetched by the GauXC build system and do not need to be installed manually. .. _gauxc-cmake-options: Available configurations for CMake build ---------------------------------------- .. cmake:variable:: GAUXC_ENABLE_OPENMP Enable OpenMP support in GauXC (default: ON) .. cmake:variable:: GAUXC_ENABLE_MPI Enable MPI support in GauXC (default: OFF) .. cmake:variable:: GAUXC_ENABLE_ONEDFT Enable Skala support in GauXC (default: OFF) .. cmake:variable:: GAUXC_ENABLE_CUDA Enable CUDA support in GauXC (default: OFF) Requires ExchCXX to be built with CUDA support as well (:cmake:variable:`EXCHCXX_ENABLE_CUDA` CMake option). Cannot be enabled with HIP support at the same time. .. cmake:variable:: GAUXC_ENABLE_HIP Enable HIP support in GauXC (default: OFF) Requires ExchCXX to be built with HIP support as well (:cmake:variable:`EXCHCXX_ENABLE_HIP` CMake option). Cannot be enabled with CUDA support at the same time. .. cmake:variable:: GAUXC_ENABLE_C Enable C bindings for GauXC (default: OFF) .. cmake:variable:: GAUXC_ENABLE_FORTRAN Enable Fortran bindings for GauXC (default: OFF) Requires Fortran compiler and :cmake:variable:`GAUXC_ENABLE_C` to be enabled as well. .. cmake:variable:: GAUXC_ENABLE_TESTS Enable building of GauXC tests (default: ON) Requires catch2 library to be installed and available. .. cmake:variable:: GAUXC_ENABLE_HDF5 Enable HDF5 support in GauXC (default: ON) Requires HDF5 library and HighFive library to be installed and available. .. cmake:variable:: GAUXC_ENABLE_MAGMA Enable MAGMA support in GauXC (default: OFF) Requires MAGMA library to be installed and available. Requires CUDA or HIP support to be enabled as well. .. cmake:variable:: GAUXC_ENABLE_NCCL Enable NCCL support in GauXC (default: OFF) Requires NCCL library to be installed and available. Requires CUDA support to be enabled as well. .. cmake:variable:: GAUXC_ENABLE_CUTLASS Enable CUTLASS support in GauXC (default: OFF) Requires CUTLASS library to be installed and available. Requires CUDA support to be enabled as well. .. cmake:variable:: GAUXC_ENABLE_GAU2GRID Enable Gau2Grid support in GauXC (default: ON) Always enabled since Gau2Grid is a required dependency for GauXC. .. cmake:variable:: EXCHCXX_ENABLE_CUDA Enable CUDA support in ExchCXX (default: OFF) Required for GauXC CUDA support. Cannot be enabled with HIP support at the same time. .. cmake:variable:: EXCHCXX_ENABLE_HIP Enable HIP support in ExchCXX (default: OFF) Required for GauXC HIP support. Cannot be enabled with CUDA support at the same time. .. _gauxc-cmake-integration: Integrating GauXC into your build system ---------------------------------------- Using an installed GauXC ~~~~~~~~~~~~~~~~~~~~~~~~ To integrate GauXC into your build system, you can use CMake's ``find_package`` command to locate the GauXC package and link against it in your ``CMakeLists.txt`` file. Make sure that the ``CMAKE_PREFIX_PATH`` variable includes the path to your GauXC installation. Running a command in a Pixi environment adds that environment to the search path; the same prefix is exposed as ``${CONDA_PREFIX}``. .. code-block:: cmake find_package(gauxc CONFIG REQUIRED) if(NOT GAUXC_HAS_ONEDFT) message(FATAL_ERROR "GauXC found but Skala/OneDFT was not enabled during the build") endif() target_link_libraries(my_dft_driver PRIVATE gauxc::gauxc) The imported target propagates include directories, compile definitions, and linkage against BLAS, Torch, and optional MPI/CUDA components. .. note:: Use the provided CMake variables like ``GAUXC_HAS_ONEDFT`` to check for specific features or configurations in GauXC before linking against it. Embedding GauXC via FetchContent ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ If you need to vendor GauXC directly from your build, use ``FetchContent`` while mirroring the options chosen above. A possible approach for fetching GauXC with Skala support during the CMake configuration step is shown below. .. literalinclude:: ../../examples/cpp/gauxc_integration/cmake/skala-gauxc.cmake :language: cmake :caption: cmake/skala-gauxc.cmake It is recommended to define the GauXC source URL with its SHA256 hash in a separate CMake file (e.g., `skala-gauxc-versions.cmake`). .. literalinclude:: ../../examples/cpp/gauxc_integration/cmake/skala-dep-versions.cmake :language: cmake :caption: cmake/skala-dep-versions.cmake :lines: 1-2 In the main ``CMakeLists.txt``, include the version definitions and the GauXC fetching logic. .. code-block:: cmake include(cmake/skala-gauxc.cmake) target_link_libraries(my_dft_driver PRIVATE gauxc::gauxc)