145 lines
4 KiB
Nix
145 lines
4 KiB
Nix
{ lib
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, stdenv
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, fetchurl
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, cmake
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, hwloc
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, fftw
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, perl
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, blas
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, lapack
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, llvmPackages
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, mpi
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, cudaPackages
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, plumed
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, singlePrec ? true
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, config
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, enableCuda ? config.cudaSupport
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, enableMpi ? false
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, enablePlumed ? false
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, cpuAcceleration ? null
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}:
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let
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inherit (cudaPackages.cudaFlags) cudaCapabilities dropDot;
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# Select reasonable defaults for all major platforms
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# The possible values are defined in CMakeLists.txt:
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# AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256
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# AVX2_128 AVX_512 AVX_512_KNL MIC ARM_NEON ARM_NEON_ASIMD
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SIMD = x: if (cpuAcceleration != null) then x else
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if stdenv.hostPlatform.system == "i686-linux" then "SSE2" else
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if stdenv.hostPlatform.system == "x86_64-linux" then "SSE4.1" else
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if stdenv.hostPlatform.system == "x86_64-darwin" then "SSE4.1" else
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if stdenv.hostPlatform.system == "aarch64-linux" then "ARM_NEON_ASIMD" else
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"None";
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source =
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if enablePlumed then
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{
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version = "2023";
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hash = "sha256-rJLG2nL7vMpBT9io2Xnlbs8XxMHNq+0tpc+05yd7e6g=";
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}
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else
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{
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version = "2024";
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hash = "sha256-BNIm1SBmqLw6QuANYhPec3tOwpLiZwMGWST/AZVoAeI=";
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};
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in stdenv.mkDerivation rec {
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pname = "gromacs";
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version = source.version;
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src = fetchurl {
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url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-${version}.tar.gz";
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inherit (source) hash;
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};
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patches = [ ./pkgconfig.patch ];
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postPatch = lib.optionalString enablePlumed ''
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plumed patch -p -e gromacs-2023
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'';
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outputs = [ "out" "dev" "man" ];
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nativeBuildInputs =
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[ cmake ]
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++ lib.optional enablePlumed plumed
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++ lib.optionals enableCuda [ cudaPackages.cuda_nvcc ];
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buildInputs = [
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fftw
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perl
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hwloc
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blas
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lapack
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] ++ lib.optional enableMpi mpi
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++ lib.optionals enableCuda [
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cudaPackages.cuda_cudart
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cudaPackages.libcufft
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cudaPackages.cuda_profiler_api
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] ++ lib.optional stdenv.isDarwin llvmPackages.openmp;
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propagatedBuildInputs = lib.optional enableMpi mpi;
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propagatedUserEnvPkgs = lib.optional enableMpi mpi;
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cmakeFlags = [
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(lib.cmakeBool "GMX_HWLOC" true)
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"-DGMX_SIMD:STRING=${SIMD cpuAcceleration}"
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"-DGMX_OPENMP:BOOL=TRUE"
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"-DBUILD_SHARED_LIBS=ON"
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] ++ (
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if singlePrec then [
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"-DGMX_DOUBLE=OFF"
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] else [
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"-DGMX_DOUBLE=ON"
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"-DGMX_DEFAULT_SUFFIX=OFF"
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]
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) ++ (
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if enableMpi
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then [
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"-DGMX_MPI:BOOL=TRUE"
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"-DGMX_THREAD_MPI:BOOL=FALSE"
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]
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else [
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"-DGMX_MPI:BOOL=FALSE"
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]
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) ++ lib.optionals enableCuda [
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"-DGMX_GPU=CUDA"
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(lib.cmakeFeature "CMAKE_CUDA_ARCHITECTURES" (builtins.concatStringsSep ";" (map dropDot cudaCapabilities)))
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# Gromacs seems to ignore and override the normal variables, so we add this ad hoc:
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(lib.cmakeFeature "GMX_CUDA_TARGET_COMPUTE" (builtins.concatStringsSep ";" (map dropDot cudaCapabilities)))
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];
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postInstall = ''
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moveToOutput share/cmake $dev
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'';
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meta = with lib; {
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homepage = "https://www.gromacs.org";
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license = licenses.lgpl21Plus;
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description = "Molecular dynamics software package";
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longDescription = ''
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GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems
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with hundreds to millions of particles.
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It is primarily designed for biochemical molecules like
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proteins, lipids and nucleic acids that have a lot of
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complicated bonded interactions, but since GROMACS is
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extremely fast at calculating the nonbonded interactions (that
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usually dominate simulations) many groups are also using it
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for research on non-biological systems, e.g. polymers.
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GROMACS supports all the usual algorithms you expect from a
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modern molecular dynamics implementation, (check the online
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reference or manual for details), but there are also quite a
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few features that make it stand out from the competition.
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See: https://www.gromacs.org/about.html for details.
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'';
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platforms = platforms.unix;
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maintainers = with maintainers; [ sheepforce markuskowa ];
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};
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}
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