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gromacs: add perl to buildInputs

openssl
Markus Kowalewski 2 years ago
parent
commit
ea45dc1053
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  1. 19
      pkgs/applications/science/molecular-dynamics/gromacs/default.nix

19
pkgs/applications/science/molecular-dynamics/gromacs/default.nix

@ -1,9 +1,9 @@
{ stdenv, fetchurl, cmake,
singlePrec ? true,
mpiEnabled ? false,
fftw,
openmpi
{ stdenv, fetchurl, cmake
, singlePrec ? true
, mpiEnabled ? false
, fftw
, openmpi
, perl
}:
@ -15,13 +15,14 @@ stdenv.mkDerivation {
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" }

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