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|
{ lib
, bash
, stdenv
, writeText
, fetchFromGitHub
, libpng
, gzip
, fftw
, openblas
, mpiSupport ? false, mpi ? null
}:
assert mpiSupport -> mpi != null;
stdenv.mkDerivation rec {
# LAMMPS has weird versioning converted to ISO 8601 format
version = "patch_2Aug2018";
name = "lammps-${version}";
lammps_packages = "asphere body class2 colloid compress coreshell dipole granular kspace manybody mc misc molecule opt peri qeq replica rigid shock snap srd user-reaxc";
lammps_includes = "-DLAMMPS_EXCEPTIONS -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64";
src = fetchFromGitHub {
owner = "lammps";
repo = "lammps";
rev = "${version}";
sha256 = "1ph9pr7s11wgmspmnhxa55bh1pq2cyl8iimfi62lbpbpl9pr1ilc";
};
passthru = {
inherit mpi;
};
buildInputs = [ fftw libpng openblas gzip bash ]
++ (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
mkdir lammps
cp -r $src/lib $src/src lammps
chmod -R 755 lammps/src/
cd lammps/src
for pack in ${lammps_packages}; do make "yes-$pack" SHELL=$SHELL; done
make mode=exe ${if mpiSupport then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng
make mode=shlib ${if mpiSupport then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng
mkdir -p $out/bin
cp -v lmp_* $out/bin/
mkdir -p $out/include
cp -v *.h $out/include/
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;
maintainers = with lib.maintainers; [ costrouc ];
};
}
|