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sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
This commit is contained in:
Nicolas Bock
@@ -7,4 +7,5 @@ DIST lammps-21Aug15.tar.gz 87096749 SHA256 46f68e7b61e50ab3e790c53cadd82fde7c7aa
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DIST lammps-24Sep15.tar.gz 87307191 SHA256 e03cdeb2b3b6107d98969febea26575c85590603ab4f79d26efc46bac6d6cc60 SHA512 356dd556f845cec456865062375120c0898cef1870617d80b31b0e8e964585140120b21f891cd9b40ecde7aaf43beb34d7b15396830e08273624a9b14da551e4 WHIRLPOOL 667b8aaf927d268c569a192c835b7dbdc80a0f25abb1f2c96007517ea218a69b2816dde4ebe28ca82974d01472c0e1126b67e89a19fb3ef49e4020f3d9c69fba
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DIST lammps-29Aug15.tar.gz 87253305 SHA256 fff69b47c40936d4ccd90a8443ce5bb1bcf4cb449ae06a5822c1b11a2ab2dd67 SHA512 991c56608a3288ebdcd2fb0857c595d42047b5ed0780b6d4ddb98388627499727b6c04fe0eff3e7221238dba2a8601f0b4b4067b5aa5ec2f356b4ee13f6c129c WHIRLPOOL 88da74fa65aeb187330439417512d516fe8adf4a5df4be48fdafafa198e8c4d657ecce7f04f749d77cb2f8a7881ac47f4604cf6bc8eb3ca8b2cbc7988d866a87
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DIST lammps-4Sep15.tar.gz 87259558 SHA256 8652c801e4ce8b6b7d42a6c71f76b68a6e741dc8efb8d7d3dad36b624fe8f150 SHA512 ee730c8bd96e14931192a68c12e4ebde301cc3525b20816d051059f155b70c6edcea7dc2ed911e0b89685d751cd5a74b4bb5eedd6c16a042a2191bf8a9665fc9 WHIRLPOOL 271ac0d74e03d3e3e118a8b2385d98ce3f566ead67f1c329a219c265f886dc267b11be17c2caa52749ebac212bbc7456fba2d0d6ec69cd25815316e601b3360a
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DIST lammps-5Oct15.tar.gz 88451532 SHA256 a76f92ae05b99f9257abf7d79d9365c5743fa5a16b941a5e40f74036c5879211 SHA512 e0a034778cd5e3b9a27c9fc6257f1f7a6a9161732cd83bac2c4b0f82c39d5a6a385bb4640322478bfbe9467afb28b998cd19108b3d4a21e369b80c39a486e065 WHIRLPOOL 291e7820d4736421aeda9a1295854bd7b52d8ca3f14900e9394373410ee5db02ad6ab53991cf4dc8e73328b24fa44659d10693aca7cb48301227299ad622ce31
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DIST lammps-9Sep15.tar.gz 87275742 SHA256 c783be8bf2c2fbef75522b09b4420006d94104f2a60b82f55f7bc255c6163079 SHA512 60fa8c818c72c3c236095c7aa23c2ec30cc3370b6dc14d0c1d9e347772e70c96dab43019092eb93f2327377f1b4cc642416be65d156b1faf934bfa805d228bcf WHIRLPOOL 4a9dbb0f1b493177614646dcef124c723a3b6171d0894fee8b34e9fff7d0962ada0a2a27564338fef6551aaff322f4b50784b98c250555173cba5478cc60e9af
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267
sci-physics/lammps/lammps-20151005.ebuild
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267
sci-physics/lammps/lammps-20151005.ebuild
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@@ -0,0 +1,267 @@
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# Copyright 1999-2015 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} )
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inherit eutils flag-o-matic fortran-2 multilib python-r1
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convert_month() {
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case $1 in
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01) echo Jan
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;;
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02) echo Feb
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;;
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03) echo Mar
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;;
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04) echo Apr
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;;
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05) echo May
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;;
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06) echo Jun
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;;
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07) echo Jul
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;;
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08) echo Aug
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;;
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09) echo Sep
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;;
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10) echo Oct
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;;
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11) echo Nov
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;;
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12) echo Dec
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;;
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*) echo unknown
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;;
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esac
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}
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MY_P=${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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DEPEND="
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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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gzip? ( app-arch/gzip )
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sci-libs/voro++
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python? ( ${PYTHON_DEPS} )
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"
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RDEPEND="${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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lmp_emake -C src yes-asphere
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lmp_emake -C src yes-body
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lmp_emake -C src yes-class2
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lmp_emake -C src yes-colloid
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lmp_emake -C src yes-coreshell
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lmp_emake -C src yes-dipole
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lmp_emake -C src yes-fld
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#lmp_emake -C src yes-gpu
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lmp_emake -C src yes-granular
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# Need OpenKIM external dependency.
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#lmp_emake -C src yes-kim
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# Need Kokkos external dependency.
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#lmp_emake -C src yes-kokkos
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lmp_emake -C src yes-kspace
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lmp_emake -C src yes-manybody
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lmp_emake -C src yes-mc
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lmp_emake -C src yes-meam
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lmp_emake -C src yes-misc
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lmp_emake -C src yes-molecule
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#lmp_emake -C src yes-mpiio
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lmp_emake -C src yes-opt
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lmp_emake -C src yes-peri
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lmp_emake -C src yes-poems
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lmp_emake -C src yes-qeq
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lmp_emake -C src yes-reax
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lmp_emake -C src yes-replica
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lmp_emake -C src yes-rigid
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lmp_emake -C src yes-shock
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lmp_emake -C src yes-snap
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lmp_emake -C src yes-srd
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lmp_emake -C src yes-voronoi
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lmp_emake -C src yes-xtc
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if use mpi; then
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lmp_emake -C src yes-user-atc
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fi
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lmp_emake -C src yes-user-eff
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lmp_emake -C src yes-user-fep
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use mpi && lmp_emake -C src yes-user-lb
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lmp_emake -C src yes-user-phonon
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lmp_emake -C src yes-user-sph
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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-r1.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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# 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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