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{ lib, stdenv, fetchurl, autoreconfHook, mpiCheckPhaseHook
, gfortran, perl, mpi, blas, lapack, scalapack, openssh
# CPU optimizations
, avxSupport ? stdenv.hostPlatform.avxSupport
, avx2Support ? stdenv.hostPlatform.avx2Support
, avx512Support ? stdenv.hostPlatform.avx512Support
, config
# Enable NIVIA GPU support
# Note, that this needs to be built on a system with a GPU
# present for the tests to succeed.
, enableCuda ? config.cudaSupport
# type of GPU architecture
, nvidiaArch ? "sm_60"
, cudatoolkit
} :
assert blas.isILP64 == lapack.isILP64;
assert blas.isILP64 == scalapack.isILP64;
stdenv.mkDerivation rec {
pname = "elpa";
version = "2023.05.001";
passthru = { inherit (blas) isILP64; };
src = fetchurl {
url = "https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/${version}/elpa-${version}.tar.gz";
sha256 = "sha256-7GS+XWUigQ1gGjuOajFyDjw+tK8zpDTYpkVw125kYrY=";
};
patches = [
# Use a plain name for the pkg-config file
./pkg-config.patch
];
postPatch = ''
patchShebangs ./fdep/fortran_dependencies.pl
patchShebangs ./test-driver
# Fix the test script generator
substituteInPlace Makefile.am --replace '#!/bin/bash' '#!${stdenv.shell}'
'';
outputs = [ "out" "doc" "man" "dev" ];
nativeBuildInputs = [ autoreconfHook perl ];
buildInputs = [ mpi blas lapack scalapack ]
++ lib.optional enableCuda cudatoolkit;
preConfigure = ''
export FC="mpifort"
export CC="mpicc"
export CXX="mpicxx"
export CPP="cpp"
# These need to be set for configure to succeed
export FCFLAGS="${lib.optionalString stdenv.hostPlatform.isx86_64 "-msse3 "
+ lib.optionalString avxSupport "-mavx "
+ lib.optionalString avx2Support "-mavx2 -mfma "
+ lib.optionalString avx512Support "-mavx512"}"
export CFLAGS=$FCFLAGS
'';
configureFlags = [
"--with-mpi"
"--enable-openmp"
"--without-threading-support-check-during-build"
] ++ lib.optional blas.isILP64 "--enable-64bit-integer-math-support"
++ lib.optional (!avxSupport) "--disable-avx"
++ lib.optional (!avx2Support) "--disable-avx2"
++ lib.optional (!avx512Support) "--disable-avx512"
++ lib.optional (!stdenv.hostPlatform.isx86_64) "--disable-sse"
++ lib.optional (!stdenv.hostPlatform.isx86_64) "--disable-sse-assembly"
++ lib.optional stdenv.hostPlatform.isx86_64 "--enable-sse-assembly"
++ lib.optionals enableCuda [ "--enable-nvidia-gpu" "--with-NVIDIA-GPU-compute-capability=${nvidiaArch}" ];
enableParallelBuilding = true;
doCheck = true;
nativeCheckInputs = [ mpiCheckPhaseHook openssh ];
preCheck = ''
#patchShebangs ./
# Run dual threaded
export OMP_NUM_THREADS=2
# Reduce test problem sizes
export TEST_FLAGS="1500 50 16"
'';
meta = with lib; {
description = "Eigenvalue Solvers for Petaflop-Applications";
homepage = "https://elpa.mpcdf.mpg.de/";
license = licenses.lgpl3Only;
platforms = platforms.linux;
maintainers = [ maintainers.markuskowa ];
};
}
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