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lammps: 16Feb16 -> patch_2Aug2018

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Major changes and update to lammps build

 - using fetchFromGitHub to get source instead of lammps mirror
 - configurable lammps packages included and includes for compilation
 - cleaner build script
 - preserving the executable, shared library names, and include headers
This commit is contained in:
Chris Ostrouchov 2018-08-08 00:40:23 -04:00
parent b55c02e878
commit 9745611ed6
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GPG Key ID: 9ED59B0AB1EAF573
1 changed files with 32 additions and 13 deletions
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45
pkgs/applications/science/molecular-dynamics/lammps/default.nix
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@ -1,25 +1,37 @@
{ stdenv, writeText, fetchurl, { lib
libpng, fftw, , bash
mpiSupport ? false, mpi ? null , stdenv
, writeText
, fetchFromGitHub
, libpng
, gzip
, fftw
, openblas
, mpiSupport ? false, mpi ? null
}: }:
assert mpiSupport -> mpi != null; assert mpiSupport -> mpi != null;
stdenv.mkDerivation rec { stdenv.mkDerivation rec {
# LAMMPS has weird versioning converted to ISO 8601 format # LAMMPS has weird versioning converted to ISO 8601 format
version = "2016-02-16"; version = "patch_2Aug2018";
name = "lammps-${version}"; name = "lammps-${version}";
src = fetchurl { 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";
url = "mirror://sourceforge/lammps/lammps-16Feb16.tar.gz"; lammps_includes = "-DLAMMPS_EXCEPTIONS -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64";
sha256 = "1yzfbkxma3xa1288rnn66h4w0smbmjkwq1fx1y60pjiw0prmk105";
src = fetchFromGitHub {
owner = "lammps";
repo = "lammps";
rev = "${version}";
sha256 = "1ph9pr7s11wgmspmnhxa55bh1pq2cyl8iimfi62lbpbpl9pr1ilc";
}; };
passthru = { passthru = {
inherit mpi; inherit mpi;
}; };
buildInputs = [ fftw libpng ] buildInputs = [ fftw libpng openblas gzip bash ]
++ (stdenv.lib.optionals mpiSupport [ mpi ]); ++ (stdenv.lib.optionals mpiSupport [ mpi ]);
# Must do manual build due to LAMMPS requiring a seperate build for # Must do manual build due to LAMMPS requiring a seperate build for
@ -27,13 +39,19 @@ stdenv.mkDerivation rec {
builder = writeText "builder.sh" '' builder = writeText "builder.sh" ''
source $stdenv/setup source $stdenv/setup
tar xzf $src mkdir lammps
cd lammps-*/src cp -r $src/lib $src/src lammps
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 chmod -R 755 lammps/src/
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 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 mkdir -p $out/bin
cp -v lmp_* $out/bin/lammps cp -v lmp_* $out/bin/
mkdir -p $out/include
cp -v *.h $out/include/
mkdir -p $out/lib mkdir -p $out/lib
cp -v liblammps* $out/lib/ cp -v liblammps* $out/lib/
@ -51,5 +69,6 @@ stdenv.mkDerivation rec {
homepage = http://lammps.sandia.gov; homepage = http://lammps.sandia.gov;
license = stdenv.lib.licenses.gpl2; license = stdenv.lib.licenses.gpl2;
platforms = stdenv.lib.platforms.linux; platforms = stdenv.lib.platforms.linux;
maintainers = with lib.maintainers; [ costrouc ];
}; };
} }