nixpkgs/pkgs/development/libraries/libint/default.nix
2021-10-26 19:44:19 +02:00

114 lines
2.8 KiB
Nix

{ lib, stdenv, fetchFromGitHub, autoconf, automake, libtool
, python3, perl, gmpxx, mpfr, boost, eigen, gfortran, cmake
, enableFMA ? stdenv.hostPlatform.fmaSupport
, enableFortran ? true
}:
let
pname = "libint";
version = "2.7.1";
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 = with maintainers; [ markuskowa sheepforce ];
platforms = [ "x86_64-linux" ];
};
codeGen = stdenv.mkDerivation {
inherit pname version;
src = fetchFromGitHub {
owner = "evaleev";
repo = pname;
rev = "v${version}";
sha256 = "5nSeyT1DhFsA76Dt3dqYfhfBYD+iTl34O3lVeH6+OVw=";
};
# Replace hardcoded "/bin/rm" with normal "rm"
postPatch = ''
for f in \
bin/ltmain.sh \
configure.ac \
src/bin/libint/Makefile \
src/lib/libint/Makefile.library \
tests/eri/Makefile \
tests/hartree-fock/Makefile \
tests/unit/Makefile; do
substituteInPlace $f --replace "/bin/rm" "rm"
done
'';
nativeBuildInputs = [
autoconf
automake
libtool
mpfr
python3
perl
gmpxx
] ++ lib.optional enableFortran gfortran;
buildInputs = [ boost eigen ];
preConfigure = "./autogen.sh";
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";
makeFlags = [ "export" ];
installPhase = ''
mkdir -p $out
cp ${pname}-${version}.tgz $out/.
'';
enableParallelBuilding = true;
inherit meta;
};
codeComp = stdenv.mkDerivation {
inherit pname version;
src = "${codeGen}/${pname}-${version}.tgz";
nativeBuildInputs = [
python3
cmake
] ++ lib.optional enableFortran gfortran;
buildInputs = [ boost eigen ];
# Default is just "double", but SSE2 is available on all x86_64 CPUs.
# AVX support is advertised, but does not work in 2.6 (possibly in 2.7).
# Fortran interface is incompatible with changing the LIBINT2_REALTYPE.
cmakeFlags = [
(if enableFortran
then "-DENABLE_FORTRAN=ON"
else "-DLIBINT2_REALTYPE=libint2::simd::VectorSSEDouble"
)
];
# Can only build in the source-tree. A lot of preprocessing magic fails otherwise.
dontUseCmakeBuildDir = true;
inherit meta;
};
in codeComp