56 lines
1.7 KiB
Nix
56 lines
1.7 KiB
Nix
|
{ 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;
|
||
|
|
};
|
||
|
|
}
|