76 lines
1.6 KiB
Nix
76 lines
1.6 KiB
Nix
{ 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" ];
|
|
};
|
|
}
|