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| # Copyright 1999-2016 Gentoo Foundation | ||
| # Distributed under the terms of the GNU General Public License v2 | ||
| # $Id$ | ||
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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() { | ||
| local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec ) | ||
| echo ${months[${1#0}]} | ||
| } | ||
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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" | ||
| HOMEPAGE="http://lammps.sandia.gov/" | ||
| SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz" | ||
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| LICENSE="GPL-2" | ||
| SLOT="0" | ||
| KEYWORDS="~amd64 ~x86" | ||
| 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. | ||
| DEPEND=" | ||
| gzip? ( app-arch/gzip ) | ||
| mpi? ( | ||
| virtual/blas | ||
| virtual/lapack | ||
| virtual/mpi | ||
| ) | ||
| python? ( ${PYTHON_DEPS} ) | ||
| sci-libs/voro++ | ||
| " | ||
| RDEPEND="${DEPEND}" | ||
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| REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )" | ||
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| S="${WORKDIR}/${MY_P}" | ||
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| lmp_emake() { | ||
| local LAMMPS_INCLUDEFLAGS | ||
| LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')" | ||
| LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')" | ||
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| # The lammps makefile uses CC to indicate the C++ compiler. | ||
| emake \ | ||
| ARCHIVE="$(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)" '')"\ | ||
| "$@" | ||
| } | ||
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| 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 ) | ||
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| for p in ${packages[@]}; do | ||
| lmp_emake -C src ${p} | ||
| done | ||
| } | ||
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| lmp_build_packages() { | ||
| lmp_emake -C lib/meam -j1 -f Makefile.gfortran | ||
| lmp_emake -C lib/poems -f Makefile.g++ | ||
| lmp_emake -C lib/reax -j1 -f Makefile.gfortran | ||
| use mpi && lmp_emake -C lib/atc -f Makefile.g++ | ||
| } | ||
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| lmp_clean_packages() { | ||
| lmp_emake -C lib/meam -f Makefile.gfortran clean | ||
| lmp_emake -C lib/poems -f Makefile.g++ clean | ||
| lmp_emake -C lib/reax -f Makefile.gfortran clean | ||
| use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean | ||
| } | ||
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| src_prepare() { | ||
| # Fix inconsistent use of SHFLAGS. | ||
| sed -i \ | ||
| -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \ | ||
| -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \ | ||
| lib/voronoi/Makefile.lammps || die | ||
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| # Fix missing .so name. | ||
| sed -i \ | ||
| -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \ | ||
| src/MAKE/Makefile.serial || die | ||
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| # Fix makefile in tools. | ||
| sed -i \ | ||
| -e 's:g++:$(CXX) $(CXXFLAGS):' \ | ||
| -e 's:gcc:$(CC) $(CCFLAGS):' \ | ||
| -e 's:ifort:$(FC) $(FCFLAGS):' \ | ||
| tools/Makefile || die | ||
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| # Patch python. | ||
| epatch "${FILESDIR}/lammps-python3-r1.patch" | ||
| epatch "${FILESDIR}/python-shebang.patch" | ||
| } | ||
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| src_compile() { | ||
| # Fix atc... | ||
| append-cxxflags -I../../src | ||
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| # Acticate packages. | ||
| elog "Activating lammps packages..." | ||
| lmp_activate_packages | ||
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| # STUBS/mpi.c is using '#include <mpi.h>' now instead of '#include | ||
| # "mpi.h"' which requires an additional '-I.'. | ||
| append-cxxflags -I. | ||
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| # Compile stubs for serial version. | ||
| use mpi || lmp_emake -C src mpi-stubs | ||
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| elog "Building packages..." | ||
| lmp_build_packages | ||
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| if use static-libs; then | ||
| # Build static library. | ||
| elog "Building static library..." | ||
| lmp_emake -C src mode=lib serial | ||
| fi | ||
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| # 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 | ||
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| # The build system does not rebuild the packages with -fPIC, adding flag | ||
| # manually. | ||
| append-cxxflags -fPIC | ||
| append-fflags -fPIC | ||
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| # Compile stubs for serial version. | ||
| use mpi || lmp_emake -C src mpi-stubs | ||
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| elog "Building packages..." | ||
| lmp_build_packages | ||
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| # Build shared library. | ||
| elog "Building shared library..." | ||
| lmp_emake -C src mode=shlib serial | ||
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| # 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 | ||
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| # Compile tools. | ||
| elog "Building tools..." | ||
| lmp_emake -C tools binary2txt chain data2xmovie micelle2d | ||
| } | ||
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| 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 | ||
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| local LAMMPS_POTENTIALS="usr/share/${PN}/potentials" | ||
| insinto "/${LAMMPS_POTENTIALS}" | ||
| doins potentials/* | ||
| echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps | ||
| doenvd 99lammps | ||
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| # Install python script. | ||
| use python && python_foreach_impl python_domodule python/lammps.py | ||
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| if use examples; then | ||
| local LAMMPS_EXAMPLES="/usr/share/${PN}/examples" | ||
| insinto "${LAMMPS_EXAMPLES}" | ||
| doins -r examples/* | ||
| fi | ||
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| dodoc README | ||
| if use doc; then | ||
| dodoc doc/Manual.pdf | ||
| dohtml -r doc/* | ||
| fi | ||
| } |