Unverified Commit 537453f5 authored by markuskowa's avatar markuskowa Committed by GitHub
Browse files

Merge pull request #267703 from zimbatm/gromacs-plumed 

gromacs: add the plumed patches
parents 46c4011e 21c4107d

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

+25 −4
Original line number Diff line number Diff line 
{ lib, stdenv, fetchurl, cmake, hwloc, fftw, perl, blas, lapack, mpi, cudatoolkit

, plumed

, singlePrec ? true

, config

, enableMpi ? false

, enableCuda ? config.cudaSupport

, enableMpi ? false

, enablePlumed ? false

, cpuAcceleration ? null

}:
@@ -18,20 +20,39 @@ let 
    if stdenv.hostPlatform.system == "aarch64-linux" then "ARM_NEON_ASIMD" else

    "None";



  source =

    if enablePlumed then

      {

        version = "2023";

        hash = "sha256-rJLG2nL7vMpBT9io2Xnlbs8XxMHNq+0tpc+05yd7e6g=";

      }

    else

      {

        version = "2023.3";

        hash = "sha256-Tsj40MevdrE/j9FtuOLBIOdJ3kOa6VVNn2U/gS140cs=";

      };



in stdenv.mkDerivation rec {

  pname = "gromacs";

  version = "2023.3";

  version = source.version;



  src = fetchurl {

    url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-${version}.tar.gz";

    sha256 = "sha256-Tsj40MevdrE/j9FtuOLBIOdJ3kOa6VVNn2U/gS140cs=";

    inherit (source) hash;

  };



  patches = [ ./pkgconfig.patch ];



  postPatch = lib.optionalString enablePlumed ''

    plumed patch -p -e gromacs-2023

  '';



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



  nativeBuildInputs = [ cmake ];

  nativeBuildInputs =

    [ cmake ]

    ++ lib.optional enablePlumed plumed

    ;



  buildInputs = [

    fftw

pkgs/top-level/all-packages.nix

+6 −0
Original line number Diff line number Diff line
@@ -39422,6 +39422,12 @@ with pkgs; 
    fftw = fftwSinglePrec;

  };













  gromacsPlumed = lowPrio (gromacs.override {













    singlePrec = true;













    enablePlumed = true;













    fftw = fftwSinglePrec;













  });



























  gromacsMpi = lowPrio (gromacs.override {















    singlePrec = true;















    enableMpi = true;