77 lines
1.6 KiB
Nix
77 lines
1.6 KiB
Nix
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{ lib, stdenv, fetchFromGitHub, autoconf, automake, libtool
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, python3, perl, gmpxx, mpfr, boost, eigen, gfortran
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, enableFMA ? false
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}:
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stdenv.mkDerivation rec {
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pname = "libint2";
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version = "2.6.0";
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src = fetchFromGitHub {
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owner = "evaleev";
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repo = "libint";
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rev = "v${version}";
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sha256 = "0pbc2j928jyffhdp4x5bkw68mqmx610qqhnb223vdzr0n2yj5y19";
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};
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patches = [
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./fix-paths.patch
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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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gfortran
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mpfr
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python3
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perl
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gmpxx
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];
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buildInputs = [ boost ];
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enableParallelBuilding = true;
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doCheck = true;
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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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preConfigure = ''
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./autogen.sh
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'';
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postBuild = ''
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# build the fortran interface file
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cd export/fortran
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make libint_f.o ENABLE_FORTRAN=yes
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cd ../..
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'';
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postInstall = ''
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cp export/fortran/libint_f.mod $out/include/
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'';
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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 = [ maintainers.markuskowa ];
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platforms = platforms.linux;
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};
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}
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