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sci-physics/lammps: Version bump
Package-Manager: portage-2.2.26
This commit is contained in:
Nicolas Bock
@@ -5,6 +5,7 @@ DIST lammps-11Dec15.tar.gz 82386057 SHA256 f95cce2efa5f9d5649de22c19c96281f3af7b
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DIST lammps-14Mar16.tar.gz 88642225 SHA256 79b7f3e75d553a86c7bf3ffbb8305fd0fe92f6a57d634b983b6a31816a72dabb SHA512 5ba774165ea4957fc3f33c91b96ff7b5e2ab498b6979d7887d5e7dfd464e3c830edffcc341e93fc8dcdb89f3eadd683c0893d4a8d2664ad469aa79ddc39c21b7 WHIRLPOOL ecafe88e06839ce506dba86a30a8548fd6b5771155e4d4c9b42932573ad932854fdecff80299c62ab529d2cfd97147ed3bcdf7ffe034e266914b078ac8708510
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DIST lammps-15Jan16.tar.gz 85956338 SHA256 e90816bf20622200f5037415e5c45a0f950f7407886121708b794b1e75b93c3a SHA512 7dc2043afba78ec8d61b5880b6123952b42e5076fe7e3c3855186215054bc28710b89fd5b015d495fcfe38d5970efd43f3e6e834e80f39b6305b551d39f5eeab WHIRLPOOL 13bd3f41047492035c24e11d47b36ec8565d226738be492159ba498827c79eab4a7ec7402e037820b635b0d8d4c56fbdedea482f2f93e370275d717c93bc281c
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DIST lammps-15May15.tar.gz 63835027 SHA256 0233ea98c7d77d31bd0a538bb674c0ee8f000f1d0ee1b8c049072873192aa228 SHA512 a23c16b98117590b15ca7662b878fb2f76ec41399c329c98deb48e28a0ffce293443269513a96c2503389894b598787b19dadc210d4b4dbc6a7432caf633e7d1 WHIRLPOOL 4c4edfd772bbf534e42fc43e1feaf3b8f76e74c58ec1e985e3c29ee0d8e64aa8c501b8e45e078643409c320a1d834b0d5eb699e7d1ec29df06be0126d12492f1
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DIST lammps-16Feb16.tar.gz 87776530 SHA256 058459f3053cca0b8c0fdd05cca7acab6ac00934c6da8c9008aa0f55fb5ceefb SHA512 f9fdfd4d3b70c864b4dcb7e58315f6fc81e3647a6bc2956d6b3e2760b3edbd8f933a406eb9b32697cabd0d7f8fbb897d873a399c855cb29f3635d6dc797212b8 WHIRLPOOL 84aed0bed369e13bc418b920cf2ef66a72cf956898a4a81c2008394bbdef80bb875caf8d61c80ae48d7844a7abdf351240d48c56365848b0d52e9159d952b1bb
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DIST lammps-1Mar16.tar.gz 87945422 SHA256 af2bd7ab2a28aa14b8afa3d8703cbaf27d924400e237bf44e9e2da091c0b91eb SHA512 25b59f840187053a9f47bc41f5d0b29a69ac507e05528fb3e84c2bb8facd90fff95e99cbd8707c8d087371355a2e1c5af1eb3e4115b788444af5d129e754fe9d WHIRLPOOL b45f4ca459a88770c6d194f609f55694bdb50b7a54cf57a34995e4d3f6f0b432f99fdd9c7187c8e614a98b31387bfcc259baa9218f2c3bb5e146991c3a113207
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DIST lammps-20Nov15.tar.gz 90227651 SHA256 7c392c848e73335226b2fef6bb8034b1152f91862d955a3bae00502bf9d8e8fe SHA512 4bff70e45fb30be10a33b4c6c60b73cceddf8d42588b0630b4802f1e61dea3c237c01c3667585ad210ef2cdb811491b1b8495718a90bb57853c58245e29d1fe4 WHIRLPOOL a01f54911a5edb666ef5af5302cf60d61d58d20f2112578e4d7bd16787b2bf59da09e9fe7ffa021fb6a97db40b23301ed77010f48a05e5471742c0e71413b7e1
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DIST lammps-21Mar16.tar.gz 88654277 SHA256 c2f627db22f332995d90521f0e8d8e9865b85b49cde0ed4bcf727bf4b9b12767 SHA512 27e4a3a0c2c17fb9c85716b499ca2b3de8b0a699891afd32c8409117a0fbe27f1bd84ef16288cc5abda87ee8a7b1059960d8caed5aa339f54290aabeff0fdd4d WHIRLPOOL 370f79af4a8e55851aa0c071d02baddaade991a3208fe504f8b92796bbdb9b17b85af898a71177bbc67d885ffdef9280621c9b7f4bc22cdb14808332cb2eccb8
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218
sci-physics/lammps/lammps-20160216.ebuild
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218
sci-physics/lammps/lammps-20160216.ebuild
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@@ -0,0 +1,218 @@
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# Copyright 1999-2016 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
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# $Id$
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EAPI=5
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PYTHON_COMPAT=( python{2_7,3_3,3_4} )
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inherit eutils flag-o-matic fortran-2 multilib python-r1
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convert_month() {
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local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
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echo ${months[${1#0}]}
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}
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MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
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DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
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HOMEPAGE="http://lammps.sandia.gov/"
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SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
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LICENSE="GPL-2"
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SLOT="0"
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KEYWORDS="~amd64 ~x86"
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IUSE="doc examples gzip lammps-memalign mpi python static-libs"
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# blas/lapack is needed by the ATC package which is only built with MPI.
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DEPEND="
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gzip? ( app-arch/gzip )
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mpi? (
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virtual/blas
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virtual/lapack
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virtual/mpi
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)
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python? ( ${PYTHON_DEPS} )
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sci-libs/voro++
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"
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RDEPEND="${DEPEND}"
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REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
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S="${WORKDIR}/${MY_P}"
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lmp_emake() {
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local LAMMPS_INCLUDEFLAGS
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LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
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LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
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# The lammps makefile uses CC to indicate the C++ compiler.
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emake \
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ARCHIVE="$(tc-getAR)" \
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CC="$(usex mpi "mpic++" "$(tc-getCXX)")" \
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F90="$(usex mpi "mpif90" "$(tc-getFC)")" \
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LINK="$(usex mpi "mpic++" "$(tc-getCXX)")" \
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CCFLAGS="${CXXFLAGS}" \
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F90FLAGS="${FCFLAGS}" \
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LINKFLAGS="${LDFLAGS}" \
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LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
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MPI_INC="$(usex mpi "" "-I../STUBS")" \
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MPI_PATH="$(usex mpi "" "-L../STUBS")" \
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MPI_LIB="$(usex mpi "" "-lmpi_stubs")" \
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user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
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"$@"
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}
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lmp_activate_packages() {
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# Build packages
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local packages=( yes-asphere yes-body yes-class2 yes-colloid \
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yes-coreshell yes-dipole yes-fld yes-granular yes-kspace \
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yes-manybody yes-mc yes-meam yes-misc \
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$(usex mpi "yes-user-atc" "") \
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yes-molecule yes-opt yes-peri yes-poems yes-qeq yes-reax \
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yes-replica yes-rigid yes-shock yes-snap yes-srd \
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yes-user-eff yes-user-fep \
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$(usex mpi "yes-user-lb" "") \
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yes-user-phonon yes-user-sph yes-voronoi yes-xtc )
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for p in ${packages[@]}; do
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lmp_emake -C src ${p}
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done
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}
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lmp_build_packages() {
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lmp_emake -C lib/meam -j1 -f Makefile.gfortran
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lmp_emake -C lib/poems -f Makefile.g++
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lmp_emake -C lib/reax -j1 -f Makefile.gfortran
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use mpi && lmp_emake -C lib/atc -f Makefile.g++
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}
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lmp_clean_packages() {
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lmp_emake -C lib/meam -f Makefile.gfortran clean
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lmp_emake -C lib/poems -f Makefile.g++ clean
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lmp_emake -C lib/reax -f Makefile.gfortran clean
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use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
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}
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src_prepare() {
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# Fix inconsistent use of SHFLAGS.
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sed -i \
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-e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
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-e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
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lib/voronoi/Makefile.lammps || die
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# Fix missing .so name.
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sed -i \
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-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
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src/MAKE/Makefile.serial || die
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# Fix makefile in tools.
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sed -i \
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-e 's:g++:$(CXX) $(CXXFLAGS):' \
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-e 's:gcc:$(CC) $(CCFLAGS):' \
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-e 's:ifort:$(FC) $(FCFLAGS):' \
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tools/Makefile || die
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# Patch python.
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epatch "${FILESDIR}/lammps-python3-r2.patch"
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epatch "${FILESDIR}/python-shebang.patch"
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}
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src_compile() {
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# Fix atc...
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append-cxxflags -I../../src
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# Acticate packages.
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elog "Activating lammps packages..."
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lmp_activate_packages
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# STUBS/mpi.c is using '#include <mpi.h>' now instead of '#include
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# "mpi.h"' which requires an additional '-I.'.
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append-cxxflags -I.
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# Compile stubs for serial version.
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use mpi || lmp_emake -C src mpi-stubs
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elog "Building packages..."
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lmp_build_packages
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if use static-libs; then
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# Build static library.
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elog "Building static library..."
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lmp_emake -C src mode=lib serial
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fi
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# Clean out packages (that's not done by the build system with the clean
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# target), so we can rebuild the packages with -fPIC.
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elog "Cleaning packages..."
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lmp_clean_packages
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# The build system does not rebuild the packages with -fPIC, adding flag
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# manually.
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append-cxxflags -fPIC
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append-fflags -fPIC
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# Compile stubs for serial version.
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use mpi || lmp_emake -C src mpi-stubs
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elog "Building packages..."
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lmp_build_packages
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# Build shared library.
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elog "Building shared library..."
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lmp_emake -C src mode=shlib serial
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# Compile main executable. The shared library is always built, and
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# mode=shexe is simply a way to re-use the object files built in the
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# "shlib" step when linking the executable. The executable is not actually
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# using the shared library. If we have built the static library, then we
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# link that into the executable.
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elog "Linking executable..."
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if use static-libs; then
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lmp_emake -C src mode=exe serial
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else
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lmp_emake -C src mode=shexe serial
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fi
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# Compile tools.
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elog "Building tools..."
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lmp_emake -C tools binary2txt chain data2xmovie micelle2d
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}
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src_install() {
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use static-libs && newlib.a src/liblammps_serial.a liblammps.a
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newlib.so src/liblammps_serial.so liblammps.so.0.0.0
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dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
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dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
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newbin src/lmp_serial lmp
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dobin tools/binary2txt
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dobin tools/chain
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dobin tools/data2xmovie
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dobin tools/micelle2d
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# Don't forget to add header files of optional packages as they are added
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# to this ebuild. There may also be .mod files from Fortran based
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# packages.
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insinto "/usr/include/${PN}"
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doins -r src/*.h lib/meam/*.mod
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local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
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insinto "/${LAMMPS_POTENTIALS}"
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doins potentials/*
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echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
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doenvd 99lammps
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# Install python script.
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use python && python_foreach_impl python_domodule python/lammps.py
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if use examples; then
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local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
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insinto "${LAMMPS_EXAMPLES}"
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doins -r examples/*
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fi
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dodoc README
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if use doc; then
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dodoc doc/Manual.pdf
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dohtml -r doc/*
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fi
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}
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