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