| # 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} ) |
| |
| 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="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)" '')"\ |
| "$@" |
| } |
| |
| lmp_activate_packages() { |
| # Build packages |
| lmp_emake -C src yes-asphere |
| lmp_emake -C src yes-body |
| lmp_emake -C src yes-class2 |
| lmp_emake -C src yes-colloid |
| lmp_emake -C src yes-coreshell |
| lmp_emake -C src yes-dipole |
| lmp_emake -C src yes-fld |
| #lmp_emake -C src yes-gpu |
| lmp_emake -C src yes-granular |
| # Need OpenKIM external dependency. |
| #lmp_emake -C src yes-kim |
| # Need Kokkos external dependency. |
| #lmp_emake -C src yes-kokkos |
| lmp_emake -C src yes-kspace |
| lmp_emake -C src yes-manybody |
| lmp_emake -C src yes-mc |
| lmp_emake -C src yes-meam |
| lmp_emake -C src yes-misc |
| lmp_emake -C src yes-molecule |
| #lmp_emake -C src yes-mpiio |
| lmp_emake -C src yes-opt |
| lmp_emake -C src yes-peri |
| lmp_emake -C src yes-poems |
| lmp_emake -C src yes-qeq |
| lmp_emake -C src yes-reax |
| lmp_emake -C src yes-replica |
| lmp_emake -C src yes-rigid |
| lmp_emake -C src yes-shock |
| lmp_emake -C src yes-snap |
| lmp_emake -C src yes-srd |
| lmp_emake -C src yes-voronoi |
| lmp_emake -C src yes-xtc |
| |
| if use mpi; then |
| lmp_emake -C src yes-user-atc |
| fi |
| lmp_emake -C src yes-user-eff |
| lmp_emake -C src yes-user-fep |
| use mpi && lmp_emake -C src yes-user-lb |
| lmp_emake -C src yes-user-phonon |
| lmp_emake -C src yes-user-sph |
| } |
| |
| lmp_build_packages() { |
| lmp_emake -C lib/meam -j1 -f Makefile.gfortran |
| lmp_emake -C lib/poems -f Makefile.g++ |
| lmp_emake -C lib/reax -j1 -f Makefile.gfortran |
| use mpi && lmp_emake -C lib/atc -f Makefile.g++ |
| } |
| |
| lmp_clean_packages() { |
| lmp_emake -C lib/meam -f Makefile.gfortran clean |
| lmp_emake -C lib/poems -f Makefile.g++ clean |
| lmp_emake -C lib/reax -f Makefile.gfortran clean |
| use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean |
| } |
| |
| src_prepare() { |
| # Fix inconsistent use of SHFLAGS. |
| sed -i \ |
| -e 's:voronoi_SYSINC\s\+=.*$: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 |
| } |
