152 lines
3.1 KiB
Nix
152 lines
3.1 KiB
Nix
{ stdenv
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, lib
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, fetchFromGitHub
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, cmake
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, pkg-config
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, mpi
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, mpiCheckPhaseHook
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, openssh
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, gfortran
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, blas
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, lapack
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, gsl
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, libxc
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, hdf5
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, spglib
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, spfft
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, spla
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, costa
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, umpire
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, scalapack
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, boost
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, eigen
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, libvdwxc
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, enablePython ? false
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, pythonPackages ? null
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, llvmPackages
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, cudaPackages
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, rocmPackages
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, config
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, gpuBackend ? (
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if config.cudaSupport
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then "cuda"
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else if config.rocmSupport
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then "rocm"
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else "none"
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)
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}:
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assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];
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assert enablePython -> pythonPackages != null;
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stdenv.mkDerivation rec {
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pname = "SIRIUS";
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version = "7.6.1";
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src = fetchFromGitHub {
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owner = "electronic-structure";
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repo = pname;
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rev = "v${version}";
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hash = "sha256-JvI75AbthNThXep2jcriLTPC8GGiPgrg5nYCCbCi+EI=";
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};
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outputs = [ "out" "dev" ];
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nativeBuildInputs = [
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cmake
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gfortran
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pkg-config
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] ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;
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buildInputs = [
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blas
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lapack
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gsl
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libxc
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hdf5
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umpire
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mpi
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spglib
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spfft
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spla
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costa
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scalapack
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boost
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eigen
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libvdwxc
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]
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++ lib.optionals (gpuBackend == "cuda") [
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cudaPackages.cuda_cudart
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cudaPackages.cuda_profiler_api
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cudaPackages.cudatoolkit
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cudaPackages.libcublas
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] ++ lib.optionals (gpuBackend == "rocm") [
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rocmPackages.clr
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rocmPackages.rocblas
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] ++ lib.optionals stdenv.hostPlatform.isDarwin [
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llvmPackages.openmp
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] ++ lib.optionals enablePython (with pythonPackages; [
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python
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pybind11
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]);
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propagatedBuildInputs = [
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(lib.getBin mpi)
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] ++ lib.optionals enablePython (with pythonPackages; [
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mpi4py
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voluptuous
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numpy
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h5py
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scipy
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pyyaml
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]);
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CXXFLAGS = [
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# GCC 13: error: 'uintptr_t' in namespace 'std' does not name a type
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"-include cstdint"
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];
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cmakeFlags = [
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"-DSIRIUS_USE_SCALAPACK=ON"
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"-DSIRIUS_USE_VDWXC=ON"
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"-DSIRIUS_CREATE_FORTRAN_BINDINGS=ON"
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"-DSIRIUS_USE_OPENMP=ON"
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"-DBUILD_TESTING=ON"
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] ++ lib.optionals (gpuBackend == "cuda") [
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"-DSIRIUS_USE_CUDA=ON"
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"-DCUDA_TOOLKIT_ROOT_DIR=${cudaPackages.cudatoolkit}"
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(lib.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" cudaPackages.flags.cmakeCudaArchitecturesString)
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] ++ lib.optionals (gpuBackend == "rocm") [
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"-DSIRIUS_USE_ROCM=ON"
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"-DHIP_ROOT_DIR=${rocmPackages.clr}"
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] ++ lib.optionals enablePython [
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"-DSIRIUS_CREATE_PYTHON_MODULE=ON"
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];
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doCheck = true;
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# Can not run parallel checks generally as it requires exactly multiples of 4 MPI ranks
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# Even cpu_serial tests had to be disabled as they require scalapack routines in the sandbox
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# and run into the same problem as MPI tests
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checkPhase = ''
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runHook preCheck
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ctest --output-on-failure --label-exclude integration_test
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runHook postCheck
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'';
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nativeCheckInputs = [
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mpiCheckPhaseHook
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openssh
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];
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meta = with lib; {
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description = "Domain specific library for electronic structure calculations";
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homepage = "https://github.com/electronic-structure/SIRIUS";
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license = licenses.bsd2;
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platforms = platforms.linux;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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