sirius: init at 7.4.3

sirius: limit to linux

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

@@ -0,0 +1,117 @@
+{ 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 ];
+  };
+}