{ lib, stdenv, fetchFromGitHub , libpng, gzip, fftw, blas, lapack , withMPI ? false , mpi }: let packages = [ "asphere" "body" "class2" "colloid" "compress" "coreshell" "dipole" "granular" "kspace" "manybody" "mc" "misc" "molecule" "opt" "peri" "qeq" "replica" "rigid" "shock" "snap" "srd" "user-reaxc" ]; lammps_includes = "-DLAMMPS_EXCEPTIONS -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64"; in stdenv.mkDerivation rec { # LAMMPS has weird versioning converted to ISO 8601 format version = "stable_29Oct2020"; pname = "lammps"; src = fetchFromGitHub { owner = "lammps"; repo = "lammps"; rev = version; sha256 = "1rmi9r5wj2z49wg43xyhqn9sm37n95cyli3g7vrqk3ww35mmh21q"; }; passthru = { inherit mpi; inherit packages; }; buildInputs = [ fftw libpng blas lapack gzip ] ++ (lib.optionals withMPI [ mpi ]); configurePhase = '' cd src for pack in ${lib.concatStringsSep " " packages}; do make "yes-$pack" SHELL=$SHELL; done ''; # Must do manual build due to LAMMPS requiring a seperate build for # the libraries and executable. Also non-typical make script buildPhase = '' make mode=exe ${if withMPI then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng make mode=shlib ${if withMPI then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng ''; installPhase = '' mkdir -p $out/bin $out/include $out/lib cp -v lmp_* $out/bin/ cp -v *.h $out/include/ cp -v liblammps* $out/lib/ ''; meta = with lib; { description = "Classical Molecular Dynamics simulation code"; longDescription = '' LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL). ''; homepage = "https://lammps.sandia.gov"; license = licenses.gpl2Plus; platforms = platforms.linux; maintainers = [ maintainers.costrouc ]; }; }