151 lines
3.1 KiB
Nix
151 lines
3.1 KiB
Nix
{ stdenv
|
|
, lib
|
|
, fetchFromGitHub
|
|
, cmake
|
|
, pkg-config
|
|
, mpi
|
|
, mpiCheckPhaseHook
|
|
, 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${version}";
|
|
hash = "sha256-JvI75AbthNThXep2jcriLTPC8GGiPgrg5nYCCbCi+EI=";
|
|
};
|
|
|
|
|
|
outputs = [ "out" "dev" ];
|
|
|
|
nativeBuildInputs = [
|
|
cmake
|
|
gfortran
|
|
pkg-config
|
|
] ++ lib.optional (gpuBackend == "cuda") cudaPackages.cuda_nvcc;
|
|
|
|
buildInputs = [
|
|
blas
|
|
lapack
|
|
gsl
|
|
libxc
|
|
hdf5
|
|
umpire
|
|
mpi
|
|
spglib
|
|
spfft
|
|
spla
|
|
costa
|
|
scalapack
|
|
boost
|
|
eigen
|
|
libvdwxc
|
|
]
|
|
++ lib.optionals (gpuBackend == "cuda") [
|
|
cudaPackages.cuda_cudart
|
|
cudaPackages.cuda_profiler_api
|
|
cudaPackages.cudatoolkit
|
|
cudaPackages.libcublas
|
|
] ++ lib.optionals (gpuBackend == "rocm") [
|
|
rocmPackages.clr
|
|
rocmPackages.rocblas
|
|
] ++ lib.optionals stdenv.hostPlatform.isDarwin [
|
|
llvmPackages.openmp
|
|
] ++ lib.optionals enablePython (with pythonPackages; [
|
|
python
|
|
pybind11
|
|
]);
|
|
|
|
propagatedBuildInputs = [
|
|
(lib.getBin mpi)
|
|
] ++ lib.optionals enablePython (with pythonPackages; [
|
|
mpi4py
|
|
voluptuous
|
|
numpy
|
|
h5py
|
|
scipy
|
|
pyyaml
|
|
]);
|
|
|
|
CXXFLAGS = [
|
|
# GCC 13: error: 'uintptr_t' in namespace 'std' does not name a type
|
|
"-include cstdint"
|
|
];
|
|
|
|
cmakeFlags = [
|
|
"-DSIRIUS_USE_SCALAPACK=ON"
|
|
"-DSIRIUS_USE_VDWXC=ON"
|
|
"-DSIRIUS_CREATE_FORTRAN_BINDINGS=ON"
|
|
"-DSIRIUS_USE_OPENMP=ON"
|
|
"-DBUILD_TESTING=ON"
|
|
] ++ lib.optionals (gpuBackend == "cuda") [
|
|
"-DSIRIUS_USE_CUDA=ON"
|
|
"-DCUDA_TOOLKIT_ROOT_DIR=${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
|
|
];
|
|
|
|
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 ];
|
|
};
|
|
}
|