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113 lines
2.8 KiB
113 lines
2.8 KiB
{ lib, stdenv, fetchFromGitHub, autoconf, automake, libtool
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, python3, perl, gmpxx, mpfr, boost, eigen, gfortran, cmake
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, enableFMA ? stdenv.hostPlatform.fmaSupport
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, enableFortran ? true
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}:
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let
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pname = "libint";
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version = "2.7.1";
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meta = with lib; {
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description = "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions";
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homepage = "https://github.com/evaleev/libint";
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license = with licenses; [ lgpl3Only gpl3Only ];
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maintainers = with maintainers; [ markuskowa sheepforce ];
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platforms = [ "x86_64-linux" ];
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};
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codeGen = stdenv.mkDerivation {
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inherit pname version;
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src = fetchFromGitHub {
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owner = "evaleev";
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repo = pname;
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rev = "v${version}";
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sha256 = "5nSeyT1DhFsA76Dt3dqYfhfBYD+iTl34O3lVeH6+OVw=";
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};
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# Replace hardcoded "/bin/rm" with normal "rm"
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postPatch = ''
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for f in \
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bin/ltmain.sh \
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configure.ac \
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src/bin/libint/Makefile \
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src/lib/libint/Makefile.library \
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tests/eri/Makefile \
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tests/hartree-fock/Makefile \
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tests/unit/Makefile; do
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substituteInPlace $f --replace "/bin/rm" "rm"
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done
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'';
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nativeBuildInputs = [
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autoconf
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automake
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libtool
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mpfr
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python3
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perl
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gmpxx
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] ++ lib.optional enableFortran gfortran;
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buildInputs = [ boost eigen ];
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preConfigure = "./autogen.sh";
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configureFlags = [
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"--enable-eri=2"
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"--enable-eri3=2"
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"--enable-eri2=2"
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"--with-eri-max-am=7,5,4"
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"--with-eri-opt-am=3"
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"--with-eri3-max-am=7"
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"--with-eri2-max-am=7"
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"--with-g12-max-am=5"
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"--with-g12-opt-am=3"
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"--with-g12dkh-max-am=5"
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"--with-g12dkh-opt-am=3"
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"--enable-contracted-ints"
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"--enable-shared"
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] ++ lib.optional enableFMA "--enable-fma";
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makeFlags = [ "export" ];
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installPhase = ''
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mkdir -p $out
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cp ${pname}-${version}.tgz $out/.
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'';
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enableParallelBuilding = true;
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inherit meta;
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};
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codeComp = stdenv.mkDerivation {
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inherit pname version;
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src = "${codeGen}/${pname}-${version}.tgz";
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nativeBuildInputs = [
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python3
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cmake
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] ++ lib.optional enableFortran gfortran;
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buildInputs = [ boost eigen ];
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# Default is just "double", but SSE2 is available on all x86_64 CPUs.
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# AVX support is advertised, but does not work in 2.6 (possibly in 2.7).
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# Fortran interface is incompatible with changing the LIBINT2_REALTYPE.
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cmakeFlags = [
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(if enableFortran
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then "-DENABLE_FORTRAN=ON"
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else "-DLIBINT2_REALTYPE=libint2::simd::VectorSSEDouble"
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)
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];
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# Can only build in the source-tree. A lot of preprocessing magic fails otherwise.
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dontUseCmakeBuildDir = true;
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inherit meta;
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};
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in codeComp
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