Commit e4d824f4 authored by Phillip Seeber's avatar Phillip Seeber
Browse files

gromacs: bool switches for MPI and CUDA

parent 19e71dfa

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

+9 −9
Original line number Diff line number Diff line 
{ lib, stdenv, fetchurl, cmake, hwloc, fftw, perl, blas, lapack,

{ lib, stdenv, fetchurl, cmake, hwloc, fftw, perl, blas, lapack, mpi, cudatoolkit,

  singlePrec ? true,

  mpi ? null,

  cudatoolkit ? null,

  enableMpi ? false,

  enableCuda ? false,

  cpuAcceleration ? null

}:
@@ -34,12 +34,12 @@ in stdenv.mkDerivation rec { 
    hwloc

    blas

    lapack

  ] ++ lib.lists.optional (mpi != null) mpi

    ++ lib.lists.optional (cudatoolkit != null) cudatoolkit

  ] ++ lib.lists.optional enableMpi mpi

    ++ lib.lists.optional enableCuda cudatoolkit

  ;



  propagatedBuildInputs = lib.lists.optional (mpi != null) mpi;

  propagatedUserEnvPkgs = lib.lists.optional (mpi != null) mpi;

  propagatedBuildInputs = lib.lists.optional enableMpi mpi;

  propagatedUserEnvPkgs = lib.lists.optional enableMpi mpi;



  cmakeFlags = [

    "-DGMX_SIMD:STRING=${SIMD cpuAcceleration}"
@@ -53,7 +53,7 @@ in stdenv.mkDerivation rec { 
      "-DGMX_DEFAULT_SUFFIX=OFF"

    ]

  ) ++ (

    if (mpi != null)

    if enableMpi

      then [

        "-DGMX_MPI:BOOL=TRUE"

        "-DGMX_THREAD_MPI:BOOL=FALSE"
@@ -61,7 +61,7 @@ in stdenv.mkDerivation rec { 
     else [

       "-DGMX_MPI:BOOL=FALSE"

     ]

  ) ++ lib.lists.optional (cudatoolkit != null) "-DGMX_GPU=CUDA";

  ) ++ lib.lists.optional enableCuda "-DGMX_GPU=CUDA";



  meta = with lib; {

    homepage = "http://www.gromacs.org";

pkgs/top-level/all-packages.nix

+4 −10
Original line number Diff line number Diff line
@@ -31197,37 +31197,31 @@ with pkgs; 














  gromacs = callPackage ../applications/science/molecular-dynamics/gromacs {















    singlePrec = true;













    mpi = null;















    fftw = fftwSinglePrec;













    cudatoolkit = null;















  };





























  gromacsMpi = lowPrio (gromacs.override {















    singlePrec = true;













    mpi = mpi;













    enableMpi = true;















    fftw = fftwSinglePrec;













    cudatoolkit = null;















  });





























  gromacsDouble = lowPrio (gromacs.override {















    singlePrec = false;













    mpi = null;















    fftw = fftw;













    cudatoolkit = null;















  });





























  gromacsDoubleMpi = lowPrio (gromacs.override {















    singlePrec = false;













    mpi = mpi;













    enableMpi = true;















    fftw = fftw;













    cudatoolkit = null;















  });





























  gromacsCudaMpi = lowPrio (gromacs.override {















    singlePrec = true;













    mpi = mpi;













    enableMpi = true;













    enableCuda = true;















    fftw = fftwSinglePrec;













    cudatoolkit = cudatoolkit;















  });





























  zegrapher = libsForQt5.callPackage ../applications/science/math/zegrapher { };