49 lines
1.2 KiB
Nix
49 lines
1.2 KiB
Nix
{ stdenv, fetchFromGitLab, symlinkJoin, gfortran, perl, procps
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, libyaml, libxc, fftw, openblas, gsl, netcdf, arpack, autoreconfHook
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}:
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stdenv.mkDerivation rec {
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pname = "octopus";
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version = "9.1";
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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 = "1l5fqgllk7rij16q7a3la7qq6isy8a5n37vk400qcscw1v32s90h";
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};
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nativeBuildInputs = [ perl procps autoreconfHook ];
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buildInputs = [ libyaml gfortran libxc openblas gsl fftw netcdf arpack ];
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configureFlags = [
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"--with-yaml-prefix=${libyaml}"
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"--with-blas=-lopenblas"
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"--with-lapack=-lopenblas"
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"--with-fftw-prefix=${fftw.dev}"
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"--with-gsl-prefix=${gsl}"
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"--with-libxc-prefix=${libxc}"
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];
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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 stdenv.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 = licenses.gpl2;
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platforms = [ "x86_64-linux" ];
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};
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}
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