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Merge pull request #133258 from sheepforce/libint

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libint: cmake build and SSE
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markuskowa 2021-08-13 17:35:22 +02:00 committed by GitHub
commit 48953c3a30
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1 changed files with 90 additions and 65 deletions
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155
pkgs/development/libraries/libint/default.nix
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@ -1,76 +1,101 @@
{ lib, stdenv, fetchFromGitHub, autoconf, automake, libtool
, python3, perl, gmpxx, mpfr, boost, eigen, gfortran
, enableFMA ? false
, python3, perl, gmpxx, mpfr, boost, eigen, gfortran, cmake
, enableFMA ? false, enableFortran ? true
}:
stdenv.mkDerivation rec {
pname = "libint2";
let
pname = "libint";
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 $out/include/
'';
meta = with lib; {
description = "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions";
homepage = "https://github.com/evaleev/libint";
license = with licenses; [ lgpl3Only gpl3Only ];
maintainers = [ maintainers.markuskowa ];
maintainers = with maintainers; [ markuskowa sheepforce ];
platforms = [ "x86_64-linux" ];
};
}
codeGen = stdenv.mkDerivation {
inherit pname version;
src = fetchFromGitHub {
owner = "evaleev";
repo = pname;
rev = "v${version}";
sha256 = "0pbc2j928jyffhdp4x5bkw68mqmx610qqhnb223vdzr0n2yj5y19";
};
patches = [ ./fix-paths.patch ];
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"
++ lib.optional enableFortran "--enable-fortran";
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