Commit 5cdc4888 authored by Jonas's avatar Jonas
Browse files

sirius: Add option to build python bindings

parent 71e91c40

pkgs/by-name/si/sirius/package.nix

+31 −15
Original line number Diff line number Diff line
@@ -21,6 +21,8 @@ 
, boost

, eigen

, libvdwxc

, enablePython ? false

, pythonPackages ? null

, llvmPackages

, cudaPackages

, rocmPackages
@@ -35,6 +37,7 @@ 
}:



assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];

assert enablePython -> pythonPackages != null;



stdenv.mkDerivation rec {

  pname = "SIRIUS";
@@ -81,10 +84,23 @@ stdenv.mkDerivation rec { 
  ] ++ lib.optionals (gpuBackend == "rocm") [

    rocmPackages.clr

    rocmPackages.rocblas

  ] ++ lib.optional stdenv.isDarwin llvmPackages.openmp

  ;



  propagatedBuildInputs = [ (lib.getBin mpi) ];

  ] ++ lib.optionals stdenv.isDarwin [

    llvmPackages.openmp

  ] ++ lib.optionals enablePython (with pythonPackages; [

    python

    pybind11

  ]);



  propagatedBuildInputs = [

    (lib.getBin mpi)

  ] ++ lib.optionals enablePython (with pythonPackages; [

    mpi4py

    voluptuous

    numpy

    h5py

    scipy

    pyyaml

  ]);



  CXXFLAGS = [

    # GCC 13: error: 'uintptr_t' in namespace 'std' does not name a type
@@ -92,20 +108,20 @@ stdenv.mkDerivation rec { 
  ];



  cmakeFlags = [

    "-DUSE_SCALAPACK=ON"

    "-DBUILD_TESTING=ON"

    "-DUSE_VDWXC=ON"

    "-DCREATE_FORTRAN_BINDINGS=ON"

    "-DUSE_OPENMP=ON"

    "-DSIRIUS_USE_SCALAPACK=ON"

    "-DSIRIUS_USE_VDWXC=ON"

    "-DSIRIUS_CREATE_FORTRAN_BINDINGS=ON"

    "-DSIRIUS_USE_OPENMP=ON"

    "-DBUILD_TESTING=ON"

  ]

  ++ lib.optionals (gpuBackend == "cuda") [

    "-DUSE_CUDA=ON"

  ] ++ lib.optionals (gpuBackend == "cuda") [

    "-DSIRIUS_USE_CUDA=ON"

    "-DCUDA_TOOLKIT_ROOT_DIR=${cudaPackages.cudatoolkit}"

  ]

  ++ lib.optionals (gpuBackend == "rocm") [

    "-DUSE_ROCM=ON"

    (lib.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" cudaPackages.flags.cmakeCudaArchitecturesString)

  ] ++ lib.optionals (gpuBackend == "rocm") [

    "-DSIRIUS_USE_ROCM=ON"

    "-DHIP_ROOT_DIR=${rocmPackages.clr}"

  ] ++ lib.optionals enablePython [

    "-DSIRIUS_CREATE_PYTHON_MODULE=ON"

  ];



  doCheck = true;