Commit 8bad41cc authored by Markus Kowalewski's avatar Markus Kowalewski
Browse files

gromacs: apply nixfmt

parent d2239872

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

+96 −69
Original line number Diff line number Diff line 
{ lib

, stdenv

, fetchurl

, cmake

, hwloc

, fftw

, perl

, blas

, lapack

, llvmPackages

, mpi

, cudaPackages

, plumed

, singlePrec ? true

, config

, enableCuda ? config.cudaSupport

, enableMpi ? false

, enablePlumed ? false

, cpuAcceleration ? null

{

  lib,

  stdenv,

  fetchurl,

  cmake,

  hwloc,

  fftw,

  perl,

  blas,

  lapack,

  llvmPackages,

  mpi,

  cudaPackages,

  plumed,

  singlePrec ? true,

  config,

  enableCuda ? config.cudaSupport,

  enableMpi ? false,

  enablePlumed ? false,

  cpuAcceleration ? null,

}:





# CUDA is only implemented for single precission

assert enableCuda -> singlePrec;
@@ -30,11 +30,19 @@ let 
  # The possible values are defined in CMakeLists.txt:

  # AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256

  # AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD

  SIMD = x: if (cpuAcceleration != null) then x else

    if stdenv.hostPlatform.system == "i686-linux" then "SSE2" else

    if stdenv.hostPlatform.system == "x86_64-linux" then "SSE4.1" else

    if stdenv.hostPlatform.system == "x86_64-darwin" then "SSE4.1" else

    if stdenv.hostPlatform.system == "aarch64-linux" then "ARM_NEON_ASIMD" else

  SIMD =

    x:

    if (cpuAcceleration != null) then

      x

    else if stdenv.hostPlatform.system == "i686-linux" then

      "SSE2"

    else if stdenv.hostPlatform.system == "x86_64-linux" then

      "SSE4.1"

    else if stdenv.hostPlatform.system == "x86_64-darwin" then

      "SSE4.1"

    else if stdenv.hostPlatform.system == "aarch64-linux" then

      "ARM_NEON_ASIMD"

    else

      "None";



  source =
@@ -49,7 +57,8 @@ let 
        hash = "sha256-onrTWmRilbvsEpq+aE2dA9Hi4L12sNYl6QVXRqrvroI=";

      };



in stdenv.mkDerivation rec {

in

stdenv.mkDerivation rec {

  pname = "gromacs";

  version = source.version;
@@ -64,52 +73,67 @@ in stdenv.mkDerivation rec { 
    plumed patch -p -e gromacs-${source.version}

  '';



  outputs = [ "out" "dev" "man" ];

  outputs = [

    "out"

    "dev"

    "man"

  ];



  nativeBuildInputs =

    [ cmake ]

    ++ lib.optional enablePlumed plumed

    ++ lib.optionals enableCuda [ cudaPackages.cuda_nvcc ];



  buildInputs = [

  buildInputs =

    [

      fftw

      perl

      hwloc

      blas

      lapack

  ] ++ lib.optional enableMpi mpi

    ]

    ++ lib.optional enableMpi mpi

    ++ lib.optionals enableCuda [

      cudaPackages.cuda_cccl

      cudaPackages.cuda_cudart

      cudaPackages.libcufft

      cudaPackages.cuda_profiler_api

  ] ++ lib.optional stdenv.hostPlatform.isDarwin llvmPackages.openmp;

    ]

    ++ lib.optional stdenv.hostPlatform.isDarwin llvmPackages.openmp;



  propagatedBuildInputs = lib.optional enableMpi mpi;

  propagatedUserEnvPkgs = lib.optional enableMpi mpi;



  cmakeFlags = [

  cmakeFlags =

    [

      (lib.cmakeBool "GMX_HWLOC" true)

      "-DGMX_SIMD:STRING=${SIMD cpuAcceleration}"

      "-DGMX_OPENMP:BOOL=TRUE"

      "-DBUILD_SHARED_LIBS=ON"

  ] ++ (

    if singlePrec then [

    ]

    ++ (

      if singlePrec then

        [

          "-DGMX_DOUBLE=OFF"

    ] else [

        ]

      else

        [

          "-DGMX_DOUBLE=ON"

          "-DGMX_DEFAULT_SUFFIX=OFF"

        ]

  ) ++ (

    if enableMpi

      then [

    )

    ++ (

      if enableMpi then

        [

          "-DGMX_MPI:BOOL=TRUE"

          "-DGMX_THREAD_MPI:BOOL=FALSE"

        ]

     else [

      else

        [

          "-DGMX_MPI:BOOL=FALSE"

        ]

  ) ++ lib.optionals enableCuda [

    )

    ++ lib.optionals enableCuda [

      "-DGMX_GPU=CUDA"

      (lib.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" cmakeCudaArchitecturesString)
@@ -145,6 +169,9 @@ in stdenv.mkDerivation rec { 
      See: https://www.gromacs.org/about.html for details.

    '';

    platforms = platforms.unix;

    maintainers = with maintainers; [ sheepforce markuskowa ];

    maintainers = with maintainers; [

      sheepforce

      markuskowa

    ];

  };

}