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56 lines
1.7 KiB
Nix
56 lines
1.7 KiB
Nix
{ stdenv, writeText, fetchurl,
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libpng, fftw,
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mpiSupport ? false, mpi ? null
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}:
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assert mpiSupport -> mpi != null;
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stdenv.mkDerivation rec {
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# LAMMPS has weird versioning converted to ISO 8601 format
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version = "2016-02-16";
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name = "lammps-${version}";
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src = fetchurl {
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url = "mirror://sourceforge/lammps/lammps-16Feb16.tar.gz";
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sha256 = "1yzfbkxma3xa1288rnn66h4w0smbmjkwq1fx1y60pjiw0prmk105";
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};
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passthru = {
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inherit mpi;
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};
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buildInputs = [ fftw libpng ]
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++ (stdenv.lib.optionals mpiSupport [ mpi ]);
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# Must do manual build due to LAMMPS requiring a seperate build for
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# the libraries and executable
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builder = writeText "builder.sh" ''
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source $stdenv/setup
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tar xzf $src
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cd lammps-*/src
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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
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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
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mkdir -p $out/bin
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cp -v lmp_* $out/bin/lammps
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mkdir -p $out/lib
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cp -v liblammps* $out/lib/
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'';
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meta = {
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description = "Classical Molecular Dynamics simulation code";
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longDescription = ''
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LAMMPS is a classical molecular dynamics simulation code designed to
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run efficiently on parallel computers. It was developed at Sandia
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National Laboratories, a US Department of Energy facility, with
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funding from the DOE. It is an open-source code, distributed freely
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under the terms of the GNU Public License (GPL).
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'';
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homepage = "http://lammps.sandia.gov";
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license = stdenv.lib.licenses.gpl2;
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platforms = stdenv.lib.platforms.linux;
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};
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}
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