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Merge pull request #13639 from bzizou/gromacs

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gromacs: 4.6.5 -> 4.6.7 + MPI support
This commit is contained in:
Arseniy Seroka 2016-03-03 23:29:32 +03:00
parent 46ecee3a23 14f3b8e6cc
commit 0aac2960fc
2 changed files with 29 additions and 5 deletions
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18
pkgs/applications/science/molecular-dynamics/gromacs/default.nix
View file

@ -1,22 +1,30 @@
{ stdenv, fetchurl, cmake,
singlePrec ? true,
fftw
mpiEnabled ? false,
fftw,
openmpi
}:
stdenv.mkDerivation {
name = "gromacs-4.6.5";
name = "gromacs-4.6.7";
src = fetchurl {
url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.5.tar.gz";
sha256 = "02ggrplh8fppqib86y3rfk4qm08yddlrb1yjgzl138b3b4qjy957";
url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.7.tar.gz";
sha256 = "6afb1837e363192043de34b188ca3cf83db6bd189601f2001a1fc5b0b2a214d9";
};
buildInputs = [cmake fftw];
buildInputs = [cmake fftw]
++ (stdenv.lib.optionals mpiEnabled [ openmpi ]);
cmakeFlags = ''
${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"}
${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE
-DGMX_CPU_ACCELERATION:STRING=SSE4.1
-DGMX_OPENMP:BOOL=TRUE
-DGMX_THREAD_MPI:BOOL=FALSE"
else "-DGMX_MPI:BOOL=FALSE" }
'';
meta = with stdenv.lib; {

16
pkgs/top-level/all-packages.nix
View file

@ -15335,12 +15335,28 @@ let
gromacs = callPackage ../applications/science/molecular-dynamics/gromacs {
singlePrec = true;
mpiEnabled = false;
fftw = fftwSinglePrec;
cmake = cmakeCurses;
};
gromacsMpi = lowPrio (callPackage ../applications/science/molecular-dynamics/gromacs {
singlePrec = true;
mpiEnabled = true;
fftw = fftwSinglePrec;
cmake = cmakeCurses;
});
gromacsDouble = lowPrio (callPackage ../applications/science/molecular-dynamics/gromacs {
singlePrec = false;
mpiEnabled = false;
fftw = fftw;
cmake = cmakeCurses;
});
gromacsDoubleMpi = lowPrio (callPackage ../applications/science/molecular-dynamics/gromacs {
singlePrec = false;
mpiEnabled = true;
fftw = fftw;
cmake = cmakeCurses;
});