{ stdenv, writeText, fetchurl, libpng, fftw, mpiSupport ? false, mpi ? null }: assert mpiSupport -> mpi != null; stdenv.mkDerivation rec { # LAMMPS has weird versioning converted to ISO 8601 format version = "2016-02-16"; name = "lammps-${version}"; src = fetchurl { url = "mirror://sourceforge/lammps/lammps-16Feb16.tar.gz"; sha256 = "1yzfbkxma3xa1288rnn66h4w0smbmjkwq1fx1y60pjiw0prmk105"; }; passthru = { inherit mpi; }; buildInputs = [ fftw libpng ] ++ (stdenv.lib.optionals mpiSupport [ mpi ]); # Must do manual build due to LAMMPS requiring a seperate build for # the libraries and executable builder = writeText "builder.sh" '' source $stdenv/setup tar xzf $src cd lammps-*/src make mode=exe ${if mpiSupport then "mpi" else "serial"} SHELL=$SHELL LMP_INC="-DLAMMPS_GZIP -DLAMMPS_PNG" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng make mode=shlib ${if mpiSupport then "mpi" else "serial"} SHELL=$SHELL LMP_INC="-DLAMMPS_GZIP -DLAMMPS_PNG" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng mkdir -p $out/bin cp -v lmp_* $out/bin/lammps mkdir -p $out/lib cp -v liblammps* $out/lib/ ''; meta = { 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 = http://lammps.sandia.gov; license = stdenv.lib.licenses.gpl2; platforms = stdenv.lib.platforms.linux; }; }