sirius: init at 7.4.3

{ stdenv

, lib

, fetchFromGitHub

, cmake

, pkg-config

, mpi

, mpiCheckPhaseHook

, openssh

, gfortran

, blas

, lapack

, gsl

, libxc

, hdf5

, spglib

, spfft

, spla

, costa

, scalapack

, boost

, eigen

, libvdwxc

, llvmPackages

, gpuBackend ? "none"

, cudaPackages

, hip

, rocblas

}:

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

stdenv.mkDerivation rec {

  pname = "SIRIUS";

  version = "7.4.3";

  src = fetchFromGitHub {

    owner = "electronic-structure";

    repo = pname;

    rev = "v${version}";

    hash = "sha256-s4rO+dePvtvn41wxCvbqgQGrEckWmfng7sPX2M8OPB0=";

  };

  postPatch = ''

    substituteInPlace src/gpu/acc_blas_api.hpp \

      --replace '#include <rocblas.h>' '#include <rocblas/rocblas.h>'

  '';

  nativeBuildInputs = [

    cmake

    gfortran

    pkg-config

  ];

  buildInputs = [

    blas

    lapack

    gsl

    libxc

    hdf5

    spglib

    spfft

    spla

    costa

    scalapack

    boost

    eigen

    libvdwxc

  ]

  ++ lib.optional (gpuBackend == "cuda") cudaPackages.cudatoolkit

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

  ++ lib.optional stdenv.isDarwin llvmPackages.openmp

  ;

  propagatedBuildInputs = [ mpi ];

  cmakeFlags = [

    "-DUSE_SCALAPACK=ON"

    "-DBUILD_TESTING=ON"

    "-DUSE_VDWXC=ON"

    "-DCREATE_FORTRAN_BINDINGS=ON"

    "-DUSE_OPENMP=ON"

    "-DBUILD_TESTING=ON"

  ]

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

    "-DUSE_CUDA=ON"

    "-DCUDA_TOOLKIT_ROOT_DIR=${cudaPackages.cudatoolkit}"

  ]

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

    "-DUSE_ROCM=ON"

    "-DHIP_ROOT_DIR=${hip}"

  ];

  doCheck = true;

  # Can not run parallel checks generally as it requires exactly multiples of 4 MPI ranks

  checkPhase = ''

    runHook preCheck

    ctest --output-on-failure --label-exclude integration_test

    ctest --output-on-failure -L cpu_serial

    runHook postCheck

  '';

  nativeCheckInputs = [

    mpiCheckPhaseHook

    openssh

  ];

  meta = with lib; {

    description = "Domain specific library for electronic structure calculations";

    homepage = "https://github.com/electronic-structure/SIRIUS";

    license = licenses.bsd2;

    platforms = platforms.linux;

    maintainers = [ maintainers.sheepforce ];

  };

}