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{ lib, stdenv, fetchFromGitHub, autoconf, automake, libtool
, python3, perl, gmpxx, mpfr, boost, eigen, gfortran
, enableFMA ? false
}:
stdenv.mkDerivation rec {
pname = "libint2";
version = "2.6.0";
src = fetchFromGitHub {
owner = "evaleev";
repo = "libint";
rev = "v${version}";
sha256 = "0pbc2j928jyffhdp4x5bkw68mqmx610qqhnb223vdzr0n2yj5y19";
};
patches = [
./fix-paths.patch
];
nativeBuildInputs = [
autoconf
automake
libtool
gfortran
mpfr
python3
perl
gmpxx
];
buildInputs = [ boost ];
enableParallelBuilding = true;
doCheck = true;
configureFlags = [
"--enable-eri=2"
"--enable-eri3=2"
"--enable-eri2=2"
"--with-eri-max-am=7,5,4"
"--with-eri-opt-am=3"
"--with-eri3-max-am=7"
"--with-eri2-max-am=7"
"--with-g12-max-am=5"
"--with-g12-opt-am=3"
"--with-g12dkh-max-am=5"
"--with-g12dkh-opt-am=3"
"--enable-contracted-ints"
"--enable-shared"
] ++ lib.optional enableFMA "--enable-fma";
preConfigure = ''
./autogen.sh
'';
postBuild = ''
# build the fortran interface file
cd export/fortran
make libint_f.o ENABLE_FORTRAN=yes
cd ../..
'';
postInstall = ''
cp export/fortran/libint_f.mod $out/include/
'';
meta = with lib; {
description = "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions";
homepage = "https://github.com/evaleev/libint";
license = with licenses; [ lgpl3Only gpl3Only ];
maintainers = [ maintainers.markuskowa ];
platforms = [ "x86_64-linux" ];
};
}
|