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Diffstat (limited to 'nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix')
-rw-r--r--nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix25
1 files changed, 13 insertions, 12 deletions
diff --git a/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
index d00b59307c5..d720f5ea078 100644
--- a/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
+++ b/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
@@ -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" }