lammps: init at 2016-02-16

This commit is contained in:
Chris Ostrouchov 2016-04-01 16:10:06 -04:00
parent 17f41a7996
commit a32d5d3755
2 changed files with 64 additions and 0 deletions

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@ -0,0 +1,55 @@
{ 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;
};
}

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@ -15524,6 +15524,15 @@ in
### SCIENCE/MOLECULAR-DYNAMICS
lammps = callPackage ../applications/science/molecular-dynamics/lammps {
fftw = fftw;
};
lammps-mpi = appendToName "mpi" (lammps.override {
mpiSupport = true;
mpi = openmpi;
});
gromacs = callPackage ../applications/science/molecular-dynamics/gromacs {
singlePrec = true;
mpiEnabled = false;