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Merge pull request #70602 from r-ryantm/auto-update/gromacs

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gromacs: 2019.3 -> 2019.4
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markuskowa 2019-10-07 14:43:39 +02:00 committed by GitHub
parent f6f043f72c ea45dc1053
commit 86d97bb02c
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1 changed files with 13 additions and 12 deletions
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25
pkgs/applications/science/molecular-dynamics/gromacs/default.nix
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@ -1,27 +1,28 @@
{ stdenv, fetchurl, cmake,
singlePrec ? true,
mpiEnabled ? false,
fftw,
openmpi
{ stdenv, fetchurl, cmake
, singlePrec ? true
, mpiEnabled ? false
, fftw
, openmpi
, perl
}:
stdenv.mkDerivation {
name = "gromacs-2019.3";
name = "gromacs-2019.4";
src = fetchurl {
url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.3.tar.gz";
sha256 = "0wvm6lj4hbasl2qkjcpicqjh7abxji4196dd2hmwlyivpycaa4a2";
url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.4.tar.gz";
sha256 = "0rqqrbjrdhprlw2z6cqid59xwxfdx05ikvywppvdp8f8vzp6chxs";
};
buildInputs = [cmake fftw]
nativeBuildInputs = [ cmake ];
buildInputs = [ fftw perl ]
++ (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
${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" }