118 lines
2.2 KiB
Nix
118 lines
2.2 KiB
Nix
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{ 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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, scalapack
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, boost
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, eigen
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, libvdwxc
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, llvmPackages
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, gpuBackend ? "none"
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, cudaPackages
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, hip
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, rocblas
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}:
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assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ];
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stdenv.mkDerivation rec {
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pname = "SIRIUS";
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version = "7.4.3";
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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-s4rO+dePvtvn41wxCvbqgQGrEckWmfng7sPX2M8OPB0=";
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};
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postPatch = ''
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substituteInPlace src/gpu/acc_blas_api.hpp \
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--replace '#include <rocblas.h>' '#include <rocblas/rocblas.h>'
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'';
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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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];
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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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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.optional (gpuBackend == "cuda") cudaPackages.cudatoolkit
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++ lib.optionals (gpuBackend == "rocm") [ hip rocblas ]
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++ lib.optional stdenv.isDarwin llvmPackages.openmp
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;
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propagatedBuildInputs = [ mpi ];
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cmakeFlags = [
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"-DUSE_SCALAPACK=ON"
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"-DBUILD_TESTING=ON"
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"-DUSE_VDWXC=ON"
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"-DCREATE_FORTRAN_BINDINGS=ON"
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"-DUSE_OPENMP=ON"
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"-DBUILD_TESTING=ON"
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]
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++ lib.optionals (gpuBackend == "cuda") [
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"-DUSE_CUDA=ON"
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"-DCUDA_TOOLKIT_ROOT_DIR=${cudaPackages.cudatoolkit}"
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]
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++ lib.optionals (gpuBackend == "rocm") [
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"-DUSE_ROCM=ON"
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"-DHIP_ROOT_DIR=${hip}"
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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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checkPhase = ''
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runHook preCheck
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ctest --output-on-failure --label-exclude integration_test
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ctest --output-on-failure -L cpu_serial
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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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