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octopus: init at 7.2
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47
pkgs/applications/science/chemistry/octopus/default.nix
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47
pkgs/applications/science/chemistry/octopus/default.nix
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{ stdenv, fetchurl, symlinkJoin, gfortran, perl, procps
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, libyaml, libxc, fftw, openblas, gsl
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}:
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let
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version = "7.2";
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fftwAll = symlinkJoin { name ="ftw-dev-out"; paths = [ fftw.dev fftw.out ]; };
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in stdenv.mkDerivation {
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name = "octopus-${version}";
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src = fetchurl {
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url = "http://www.tddft.org/programs/octopus/down.php?file=${version}/octopus-${version}.tar.gz";
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sha256 = "03zzmq72zdnjkhifbmlxs7ig7x6sf6mv8zv9mxhakm9hzwa9yn7m";
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};
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nativeBuildInputs = [ perl procps fftw.dev ];
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buildInputs = [ libyaml gfortran libxc openblas gsl fftw.out ];
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configureFlags = ''
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--with-yaml-prefix=${libyaml}
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--with-blas=-lopenblas
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--with-lapack=-lopenblas
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--with-fftw-prefix=${fftwAll}
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--with-gsl-prefix=${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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meta = with stdenv.lib; {
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description = "Real-space time dependent density-functional theory code";
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homepage = http://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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@ -6827,6 +6827,8 @@ with pkgs;
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ocropus = callPackage ../applications/misc/ocropus { };
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ocropus = callPackage ../applications/misc/ocropus { };
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octopus = callPackage ../applications/science/chemistry/octopus { openblas=openblasCompat; };
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inherit (callPackages ../development/interpreters/perl {}) perl perl522 perl524 perl526;
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inherit (callPackages ../development/interpreters/perl {}) perl perl522 perl524 perl526;
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pachyderm = callPackage ../applications/networking/cluster/pachyderm { };
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pachyderm = callPackage ../applications/networking/cluster/pachyderm { };
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