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{ 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 ];
};
}
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