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# Copyright 1999-2016 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Id$
EAPI=5
PYTHON_COMPAT=( python{2_7,3_4} )
inherit eutils flag-o-matic fortran-2 multilib python-r1
convert_month() {
local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
echo ${months[${1#0}]}
}
MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
HOMEPAGE="http://lammps.sandia.gov/"
SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="doc examples gzip lammps-memalign mpi python static-libs"
# blas/lapack is needed by the ATC package which is only built with MPI.
DEPEND="
gzip? ( app-arch/gzip )
mpi? (
virtual/mpi
)
python? ( ${PYTHON_DEPS} )
sci-libs/voro++
virtual/blas
virtual/lapack
"
RDEPEND="${DEPEND}"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
S="${WORKDIR}/${MY_P}"
lmp_emake() {
local LAMMPS_INCLUDEFLAGS
LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
# The lammps makefile uses CC to indicate the C++ compiler.
emake \
ARCHIVE="$(tc-getAR)" \
CC="$(usex mpi "mpic++" "$(tc-getCXX)")" \
F90="$(usex mpi "mpif90" "$(tc-getFC)")" \
LINK="$(usex mpi "mpic++" "$(tc-getCXX)")" \
CCFLAGS="${CXXFLAGS}" \
F90FLAGS="${FCFLAGS}" \
LINKFLAGS="${LDFLAGS}" \
LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
MPI_INC="$(usex mpi "" "-I../STUBS")" \
MPI_PATH="$(usex mpi "" "-L../STUBS")" \
MPI_LIB="$(usex mpi "" "-lmpi_stubs")" \
user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
"$@"
}
lmp_activate_packages() {
# Build packages
local packages=( yes-asphere yes-body yes-class2 yes-colloid \
yes-coreshell yes-dipole yes-fld yes-granular yes-kspace \
yes-manybody yes-mc yes-meam yes-misc \
$(usex mpi "yes-user-atc" "") \
yes-molecule yes-opt yes-peri yes-poems yes-qeq yes-reax \
yes-replica yes-rigid yes-shock yes-snap yes-srd \
yes-user-eff yes-user-fep \
$(usex mpi "yes-user-lb" "") \
yes-user-phonon yes-user-sph yes-voronoi yes-xtc )
for p in ${packages[@]}; do
lmp_emake -C src ${p}
done
}
lmp_build_packages() {
lmp_emake -C lib/meam -j1 -f Makefile.gfortran
lmp_emake -C lib/poems -f Makefile.g++
lmp_emake -C lib/reax -j1 -f Makefile.gfortran
use mpi && lmp_emake -C lib/atc -f Makefile.g++
}
lmp_clean_packages() {
lmp_emake -C lib/meam -f Makefile.gfortran clean
lmp_emake -C lib/poems -f Makefile.g++ clean
lmp_emake -C lib/reax -f Makefile.gfortran clean
use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
}
src_prepare() {
# Fix inconsistent use of SHFLAGS.
sed -i \
-e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
-e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
lib/voronoi/Makefile.lammps || die
# Fix missing .so name.
sed -i \
-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
src/MAKE/Makefile.serial || die
# Fix makefile in tools.
sed -i \
-e 's:g++:$(CXX) $(CXXFLAGS):' \
-e 's:gcc:$(CC) $(CCFLAGS):' \
-e 's:ifort:$(FC) $(FCFLAGS):' \
tools/Makefile || die
# Patch python.
epatch "${FILESDIR}/lammps-python3-r2.patch"
epatch "${FILESDIR}/python-shebang.patch"
epatch "${FILESDIR}/gcc-6.patch"
}
src_compile() {
# Fix atc...
append-cxxflags -I../../src
# Acticate packages.
elog "Activating lammps packages..."
lmp_activate_packages
# STUBS/mpi.c is using '#include <mpi.h>' now instead of '#include
# "mpi.h"' which requires an additional '-I.'.
append-cxxflags -I.
# Compile stubs for serial version.
use mpi || lmp_emake -C src mpi-stubs
elog "Building packages..."
lmp_build_packages
if use static-libs; then
# Build static library.
elog "Building static library..."
lmp_emake -C src mode=lib serial
fi
# Clean out packages (that's not done by the build system with the clean
# target), so we can rebuild the packages with -fPIC.
elog "Cleaning packages..."
lmp_clean_packages
# The build system does not rebuild the packages with -fPIC, adding flag
# manually.
append-cxxflags -fPIC
append-fflags -fPIC
# Compile stubs for serial version.
use mpi || lmp_emake -C src mpi-stubs
elog "Building packages..."
lmp_build_packages
# Build shared library.
elog "Building shared library..."
lmp_emake -C src mode=shlib serial
# Compile main executable. The shared library is always built, and
# mode=shexe is simply a way to re-use the object files built in the
# "shlib" step when linking the executable. The executable is not actually
# using the shared library. If we have built the static library, then we
# link that into the executable.
elog "Linking executable..."
if use static-libs; then
lmp_emake -C src mode=exe serial
else
lmp_emake -C src mode=shexe serial
fi
# Compile tools.
elog "Building tools..."
lmp_emake -C tools binary2txt chain data2xmovie micelle2d
}
src_install() {
use static-libs && newlib.a src/liblammps_serial.a liblammps.a
newlib.so src/liblammps_serial.so liblammps.so.0.0.0
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
newbin src/lmp_serial lmp
dobin tools/binary2txt
dobin tools/chain
dobin tools/data2xmovie
dobin tools/micelle2d
# Don't forget to add header files of optional packages as they are added
# to this ebuild. There may also be .mod files from Fortran based
# packages.
insinto "/usr/include/${PN}"
doins -r src/*.h lib/meam/*.mod
local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
insinto "/${LAMMPS_POTENTIALS}"
doins potentials/*
echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
doenvd 99lammps
# Install python script.
use python && python_foreach_impl python_domodule python/lammps.py
if use examples; then
local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
insinto "${LAMMPS_EXAMPLES}"
doins -r examples/*
fi
dodoc README
if use doc; then
dodoc doc/Manual.pdf
dohtml -r doc/*
fi
}
|
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