76 lines
1.8 KiB
Nix
76 lines
1.8 KiB
Nix
{ lib, stdenv, fetchFromGitLab, gfortran, perl, procps
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, libyaml, libxc, fftw, blas, lapack, gsl, netcdf, arpack, autoreconfHook
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, python3
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, enableFma ? stdenv.hostPlatform.fmaSupport
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, enableFma4 ? stdenv.hostPlatform.fma4Support
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, enableAvx ? stdenv.hostPlatform.avx2Support
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, enableAvx512 ? stdenv.hostPlatform.avx512Support
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}:
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assert (!blas.isILP64) && (!lapack.isILP64);
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assert (blas.isILP64 == arpack.isILP64);
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stdenv.mkDerivation rec {
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pname = "octopus";
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version = "12.1";
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src = fetchFromGitLab {
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owner = "octopus-code";
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repo = "octopus";
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rev = version;
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sha256 = "sha256-dQdb4wGKOQefrgtQVorq6EH9IiAh1tMmj3GiZOXgTBY=";
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};
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nativeBuildInputs = [
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perl
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procps
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autoreconfHook
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gfortran
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];
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buildInputs = [
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libyaml
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libxc
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blas
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lapack
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gsl
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fftw
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netcdf
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arpack
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(python3.withPackages (ps: [ ps.pyyaml ]))
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];
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configureFlags = with lib; [
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"--with-yaml-prefix=${libyaml}"
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"--with-blas=-lblas"
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"--with-lapack=-llapack"
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"--with-fftw-prefix=${fftw.dev}"
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"--with-gsl-prefix=${gsl}"
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"--with-libxc-prefix=${libxc}"
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"--enable-openmp"
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] ++ optional enableFma "--enable-fma3"
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++ optional enableFma4 "--enable-fma4"
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++ optional enableAvx "--enable-avx"
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++ optional enableAvx512 "--enable-avx512";
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doCheck = false;
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checkTarget = "check-short";
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postPatch = ''
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patchShebangs ./
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'';
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postConfigure = ''
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patchShebangs testsuite/oct-run_testsuite.sh
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'';
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enableParallelBuilding = true;
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meta = with lib; {
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description = "Real-space time dependent density-functional theory code";
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homepage = "https://octopus-code.org";
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maintainers = with maintainers; [ markuskowa ];
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license = with licenses; [ gpl2Only asl20 lgpl3Plus bsd3 ];
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platforms = [ "x86_64-linux" ];
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};
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}
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