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# Copyright 1999-2019 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=5
PYTHON_COMPAT=( python2_7 )
inherit eutils flag-o-matic fortran-2 multilib python-r1
convert_month() {
case $1 in
01) echo Jan
;;
02) echo Feb
;;
03) echo Mar
;;
04) echo Apr
;;
05) echo May
;;
06) echo Jun
;;
07) echo Jul
;;
08) echo Aug
;;
09) echo Sep
;;
10) echo Oct
;;
11) echo Nov
;;
12) echo Dec
;;
*) echo unknown
;;
esac
}
MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
HOMEPAGE="https://lammps.sandia.gov/"
SRC_URI="https://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"
DEPEND="
mpi? (
virtual/blas
virtual/lapack
virtual/mpi
)
gzip? ( app-arch/gzip )
sci-libs/voro++
python? ( ${PYTHON_DEPS} )
"
RDEPEND="${DEPEND}"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
S="${WORKDIR}/${MY_P}"
lmp_emake() {
local LAMMPS_INCLUDEFLAGS
LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN' '')"
# The lammps makefile uses CC to indicate the C++ compiler.
emake \
ARCHIVE=$(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)" '')"\
"$@"
}
lmp_activate_packages() {
# Build packages
lmp_emake -C src yes-asphere
lmp_emake -C src yes-body
lmp_emake -C src yes-class2
lmp_emake -C src yes-colloid
lmp_emake -C src yes-coreshell
lmp_emake -C src yes-dipole
lmp_emake -C src yes-fld
#lmp_emake -C src yes-gpu
lmp_emake -C src yes-granular
# Need OpenKIM external dependency.
#lmp_emake -C src yes-kim
# Need Kokkos external dependency.
#lmp_emake -C src yes-kokkos
lmp_emake -C src yes-kspace
lmp_emake -C src yes-manybody
lmp_emake -C src yes-mc
lmp_emake -C src yes-meam
lmp_emake -C src yes-misc
lmp_emake -C src yes-molecule
#lmp_emake -C src yes-mpiio
lmp_emake -C src yes-opt
lmp_emake -C src yes-peri
lmp_emake -C src yes-poems
lmp_emake -C src yes-qeq
lmp_emake -C src yes-reax
lmp_emake -C src yes-replica
lmp_emake -C src yes-rigid
lmp_emake -C src yes-shock
lmp_emake -C src yes-snap
lmp_emake -C src yes-srd
lmp_emake -C src yes-voronoi
lmp_emake -C src yes-xtc
if use mpi; then
lmp_emake -C src yes-user-atc
fi
lmp_emake -C src yes-user-eff
lmp_emake -C src yes-user-fep
use mpi && lmp_emake -C src yes-user-lb
lmp_emake -C src yes-user-phonon
lmp_emake -C src yes-user-sph
}
lmp_build_packages() {
lmp_emake -C lib/meam -j1 -f Makefile.gfortran
lmp_emake -C lib/poems -f Makefile.g++
lmp_emake -C lib/reax -j1 -f Makefile.gfortran
use mpi && lmp_emake -C lib/atc -f Makefile.g++
}
lmp_clean_packages() {
lmp_emake -C lib/meam -f Makefile.gfortran clean
lmp_emake -C lib/poems -f Makefile.g++ clean
lmp_emake -C lib/reax -f Makefile.gfortran clean
use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
}
src_prepare() {
# Fix inconsistent use of SHFLAGS.
sed -i \
-e 's:voronoi_SYSINC\s\+=.*$: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.patch"
epatch "${FILESDIR}/python-shebang.patch"
}
src_compile() {
# Fix atc...
append-cxxflags -I../../src
# Acticate packages.
elog "Activating lammps packages..."
lmp_activate_packages
# Compile stubs for serial version.
use mpi || lmp_emake -C src mpi-stubs
elog "Building packages..."
lmp_build_packages
if use static-libs; then
# Build static library.
elog "Building static library..."
lmp_emake -C src mode=lib serial
fi
# Clean out packages (that's not done by the build system with the clean
# target), so we can rebuild the packages with -fPIC.
elog "Cleaning packages..."
lmp_clean_packages
# The build system does not rebuild the packages with -fPIC, adding flag
# manually.
append-cxxflags -fPIC
append-fflags -fPIC
# Compile stubs for serial version.
use mpi || lmp_emake -C src mpi-stubs
elog "Building packages..."
lmp_build_packages
# Build shared library.
elog "Building shared library..."
lmp_emake -C src mode=shlib serial
# Compile main executable. The shared library is always built, and
# mode=shexe is simply a way to re-use the object files built in the
# "shlib" step when linking the executable. The executable is not actually
# using the shared library. If we have built the static library, then we
# link that into the executable.
elog "Linking executable..."
if use static-libs; then
lmp_emake -C src mode=exe serial
else
lmp_emake -C src mode=shexe serial
fi
# Compile tools.
elog "Building tools..."
lmp_emake -C tools binary2txt chain data2xmovie micelle2d
}
src_install() {
use static-libs && newlib.a src/liblammps_serial.a liblammps.a
newlib.so src/liblammps_serial.so liblammps.so.0.0.0
dosym liblammps.so.0.0.0 /usr/$(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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