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gromacs: add perl to buildInputs

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This commit is contained in:
Markus Kowalewski 2019-10-07 13:03:13 +02:00
parent 8c6ee4fe16
commit ea45dc1053
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1 changed files with 10 additions and 9 deletions
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19
pkgs/applications/science/molecular-dynamics/gromacs/default.nix
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@ -1,9 +1,9 @@
{ stdenv, fetchurl, cmake
{ stdenv, fetchurl, cmake, , singlePrec ? true
singlePrec ? true, , mpiEnabled ? false
mpiEnabled ? false, , fftw
fftw, , openmpi
openmpi , perl
}: }:
@ -15,13 +15,14 @@ stdenv.mkDerivation {
sha256 = "0rqqrbjrdhprlw2z6cqid59xwxfdx05ikvywppvdp8f8vzp6chxs"; sha256 = "0rqqrbjrdhprlw2z6cqid59xwxfdx05ikvywppvdp8f8vzp6chxs";
}; };
buildInputs = [cmake fftw] nativeBuildInputs = [ cmake ];
buildInputs = [ fftw perl ]
++ (stdenv.lib.optionals mpiEnabled [ openmpi ]); ++ (stdenv.lib.optionals mpiEnabled [ openmpi ]);
cmakeFlags = '' cmakeFlags = ''
${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"} ${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"}
${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE ${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE
-DGMX_CPU_ACCELERATION:STRING=SSE4.1 -DGMX_CPU_ACCELERATION:STRING=SSE4.1
-DGMX_OPENMP:BOOL=TRUE -DGMX_OPENMP:BOOL=TRUE
-DGMX_THREAD_MPI:BOOL=FALSE" -DGMX_THREAD_MPI:BOOL=FALSE"
else "-DGMX_MPI:BOOL=FALSE" } else "-DGMX_MPI:BOOL=FALSE" }