# Copyright 1999-2015 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 # $Id$ EAPI=5 PYTHON_COMPAT=( python{2_7,3_3,3_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" 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+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')" # The lammps makefile uses CC to indicate the C++ compiler. emake \ ARCHIVE="$(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-r1.patch" epatch "${FILESDIR}/python-shebang.patch" } src_compile() { # Fix atc... append-cxxflags -I../../src # Acticate packages. elog "Activating lammps packages..." lmp_activate_packages # STUBS/mpi.c is using '#include <mpi.h>' now instead of '#include # "mpi.h"' which requires an additional '-I.'. append-cxxflags -I. # Compile stubs for serial version. use mpi || lmp_emake -C src mpi-stubs elog "Building packages..." lmp_build_packages if use static-libs; then # Build static library. elog "Building static library..." lmp_emake -C src mode=lib serial fi # Clean out packages (that's not done by the build system with the clean # target), so we can rebuild the packages with -fPIC. elog "Cleaning packages..." lmp_clean_packages # The build system does not rebuild the packages with -fPIC, adding flag # manually. append-cxxflags -fPIC append-fflags -fPIC # Compile stubs for serial version. use mpi || lmp_emake -C src mpi-stubs elog "Building packages..." lmp_build_packages # Build shared library. elog "Building shared library..." lmp_emake -C src mode=shlib serial # Compile main executable. The shared library is always built, and # mode=shexe is simply a way to re-use the object files built in the # "shlib" step when linking the executable. The executable is not actually # using the shared library. If we have built the static library, then we # link that into the executable. elog "Linking executable..." if use static-libs; then lmp_emake -C src mode=exe serial else lmp_emake -C src mode=shexe serial fi # Compile tools. elog "Building tools..." lmp_emake -C tools binary2txt chain data2xmovie micelle2d } src_install() { use static-libs && newlib.a src/liblammps_serial.a liblammps.a newlib.so src/liblammps_serial.so liblammps.so.0.0.0 dosym liblammps.so.0.0.0 /usr/$(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 }