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{ stdenv
, lib
, fetchFromGitHub
, cmake
, mpiCheckPhaseHook
, pkg-config
, fypp
, gfortran
, blas
, lapack
, python3
, libxsmm
, mpi
, openssh
}:
stdenv.mkDerivation rec {
pname = "dbcsr";
version = "2.6.0";
src = fetchFromGitHub {
owner = "cp2k";
repo = "dbcsr";
rev = "v${version}";
hash = "sha256-+xSxfrzsxBdb424F/3mIETleEPoETxU0LB0OBJrR7gw=";
};
postPatch = ''
patchShebangs .
# Force build of shared library, otherwise just static.
substituteInPlace src/CMakeLists.txt \
--replace 'add_library(dbcsr ''${DBCSR_SRCS})' 'add_library(dbcsr SHARED ''${DBCSR_SRCS})' \
--replace 'add_library(dbcsr_c ''${DBCSR_C_SRCS})' 'add_library(dbcsr_c SHARED ''${DBCSR_C_SRCS})'
# Avoid calling the fypp wrapper script with python again. The nix wrapper took care of that.
substituteInPlace cmake/fypp-sources.cmake \
--replace 'COMMAND ''${Python_EXECUTABLE} ''${FYPP_EXECUTABLE}' 'COMMAND ''${FYPP_EXECUTABLE}'
'';
nativeBuildInputs = [
gfortran
python3
cmake
pkg-config
fypp
];
buildInputs = [ blas lapack libxsmm ];
propagatedBuildInputs = [ mpi ];
preConfigure = ''
export PKG_CONFIG_PATH=${libxsmm}/lib
'';
cmakeFlags = [
"-DUSE_OPENMP=ON"
"-DUSE_SMM=libxsmm"
"-DWITH_C_API=ON"
"-DBUILD_TESTING=ON"
"-DTEST_OMP_THREADS=2"
"-DTEST_MPI_RANKS=2"
"-DENABLE_SHARED=ON"
"-DUSE_MPI=ON"
];
checkInputs = [
openssh
mpiCheckPhaseHook
];
doCheck = true;
meta = with lib; {
description = "Distributed Block Compressed Sparse Row matrix library";
license = licenses.gpl2Only;
homepage = "https://github.com/cp2k/dbcsr";
maintainers = [ maintainers.sheepforce ];
};
}
|