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{ lib, stdenv, fetchurl, blas, lapack } :
stdenv.mkDerivation rec {
pname = "ergoscf";
version = "3.8.2";
src = fetchurl {
url = "http://www.ergoscf.org/source/tarfiles/ergo-${version}.tar.gz";
sha256 = "sha256-U0NVREEZ8HI0Q0ZcbwvZsYA76PWMh7bqgDG1uaUc01c=";
};
buildInputs = [ blas lapack ];
patches = [ ./math-constants.patch ];
postPatch = ''
patchShebangs ./test
'';
configureFlags = [
"--enable-linalgebra-templates"
"--enable-performance"
] ++ lib.optional stdenv.isx86_64 "--enable-sse-intrinsics";
LDFLAGS = "-lblas -llapack";
enableParallelBuilding = true;
OMP_NUM_THREADS = 2; # required for check phase
# With "fortify3", there are test failures, such as:
# Testing cnof CAMB3LYP/6-31G using FMM
# *** buffer overflow detected ***: terminated
# ./test_fmm_camb3lyp.sh: line 81: 1061289 Aborted (core dumped) ./ergo <<EOINPUT > /dev/null
hardeningDisable = [ "fortify3" ];
doCheck = true;
meta = with lib; {
description = "Quantum chemistry program for large-scale self-consistent field calculations";
homepage = "http://www.ergoscf.org";
license = licenses.gpl3Plus;
maintainers = [ maintainers.markuskowa ];
platforms = platforms.linux;
};
}
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