Unverified Commit e0474b31 authored by Markus Kowalewski's avatar Markus Kowalewski Committed by GitHub
Browse files

Sirius python module (#338395)

parents 3a33f508 585af9ec

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;

pkgs/by-name/um/umpire/package.nix

+21 −1
Original line number Diff line number Diff line
@@ -2,8 +2,13 @@ 
, lib

, fetchFromGitHub

, cmake

, config

, cudaSupport ? config.cudaSupport

, cudaPackages ? null

}:



assert cudaSupport -> cudaPackages != null;



stdenv.mkDerivation rec {

  pname = "umpire";

  version = "2024.07.0";
@@ -16,7 +21,22 @@ stdenv.mkDerivation rec { 
    fetchSubmodules = true;

  };



  nativeBuildInputs = [ cmake ];

  nativeBuildInputs = [

    cmake

  ] ++ lib.optionals cudaSupport [

    cudaPackages.cuda_nvcc

  ];



  buildInputs = lib.optionals cudaSupport (with cudaPackages; [

    cudatoolkit

    cuda_cudart

  ]);



  cmakeFlags = lib.optionals cudaSupport [

    "-DCUDA_TOOLKIT_ROOT_DIR=${cudaPackages.cudatoolkit}"

    "-DENABLE_CUDA=ON"

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

  ];



  meta = with lib; {

    description = "Application-focused API for memory management on NUMA & GPU architectures";

pkgs/top-level/python-packages.nix

+5 −0
Original line number Diff line number Diff line
@@ -14286,6 +14286,11 @@ self: super: with self; { 














  sipyco = callPackage ../development/python-modules/sipyco { };



























  sirius = toPythonModule (pkgs.sirius.override {













    enablePython = true;













    pythonPackages = self;













  });



























  sismic = callPackage ../development/python-modules/sismic { };





























  sisyphus-control = callPackage ../development/python-modules/sisyphus-control { };