sci-physics/lammps/lammps-20151026.ebuild

   1 # Copyright 1999-2015 Gentoo Foundation
   2 # Distributed under the terms of the GNU General Public License v2
   3 # $Id$
   4
   5 EAPI=5
   6
   7 PYTHON_COMPAT=( python{2_7,3_3,3_4} )
   8
   9 inherit eutils flag-o-matic fortran-2 multilib python-r1
  10
  11 convert_month() {
  12         local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
  13         echo ${months[${1#0}]}
  14 }
  15
  16 MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
  17
  18 DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
  19 HOMEPAGE="http://lammps.sandia.gov/"
  20 SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
  21
  22 LICENSE="GPL-2"
  23 SLOT="0"
  24 KEYWORDS="~amd64 ~x86"
  25 IUSE="doc examples gzip lammps-memalign mpi python static-libs"
  26
  27 DEPEND="
  28         mpi? (
  29                 virtual/blas
  30                 virtual/lapack
  31                 virtual/mpi
  32         )
  33         gzip? ( app-arch/gzip )
  34         sci-libs/voro++
  35         python? ( ${PYTHON_DEPS} )
  36         "
  37 RDEPEND="${DEPEND}"
  38
  39 REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
  40
  41 S="${WORKDIR}/${MY_P}"
  42
  43 lmp_emake() {
  44         local LAMMPS_INCLUDEFLAGS
  45         LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
  46         LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
  47
  48         # The lammps makefile uses CC to indicate the C++ compiler.
  49         emake \
  50                 ARCHIVE="$(tc-getAR)" \
  51                 CC="$(usex mpi "mpic++" "$(tc-getCXX)")" \
  52                 F90="$(usex mpi "mpif90" "$(tc-getFC)")" \
  53                 LINK="$(usex mpi "mpic++" "$(tc-getCXX)")" \
  54                 CCFLAGS="${CXXFLAGS}" \
  55                 F90FLAGS="${FCFLAGS}" \
  56                 LINKFLAGS="${LDFLAGS}" \
  57                 LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
  58                 MPI_INC="$(usex mpi "" "-I../STUBS")" \
  59                 MPI_PATH="$(usex mpi "" "-L../STUBS")" \
  60                 MPI_LIB="$(usex mpi "" "-lmpi_stubs")" \
  61                 user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
  62                 "$@"
  63 }
  64
  65 lmp_activate_packages() {
  66         # Build packages
  67         local packages=( yes-asphere yes-body yes-class2 yes-colloid \
  68                 yes-coreshell yes-dipole yes-fld yes-granular yes-kspace \
  69                 yes-manybody yes-mc yes-meam yes-misc \
  70                 $(usex mpi "yes-user-atc" "") \
  71                 yes-molecule yes-opt yes-peri yes-poems yes-qeq yes-reax \
  72                 yes-replica yes-rigid yes-shock yes-snap yes-srd \
  73                 yes-user-eff yes-user-fep \
  74                 $(usex mpi "yes-user-lb" "") \
  75                 yes-user-phonon yes-user-sph yes-voronoi yes-xtc )
  76
  77         for p in ${packages[@]}; do
  78                 lmp_emake -C src ${p}
  79         done
  80 }
  81
  82 lmp_build_packages() {
  83         lmp_emake -C lib/meam -j1 -f Makefile.gfortran
  84         lmp_emake -C lib/poems -f Makefile.g++
  85         lmp_emake -C lib/reax -j1 -f Makefile.gfortran
  86         use mpi && lmp_emake -C lib/atc -f Makefile.g++
  87 }
  88
  89 lmp_clean_packages() {
  90         lmp_emake -C lib/meam -f Makefile.gfortran clean
  91         lmp_emake -C lib/poems -f Makefile.g++ clean
  92         lmp_emake -C lib/reax -f Makefile.gfortran clean
  93         use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
  94 }
  95
  96 src_prepare() {
  97         # Fix inconsistent use of SHFLAGS.
  98         sed -i \
  99                 -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
 100                 -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
 101                 lib/voronoi/Makefile.lammps || die
 102
 103         # Fix missing .so name.
 104         sed -i \
 105                 -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
 106                 src/MAKE/Makefile.serial || die
 107
 108         # Fix makefile in tools.
 109         sed -i \
 110                 -e 's:g++:$(CXX) $(CXXFLAGS):' \
 111                 -e 's:gcc:$(CC) $(CCFLAGS):' \
 112                 -e 's:ifort:$(FC) $(FCFLAGS):' \
 113                 tools/Makefile || die
 114
 115         # Patch python.
 116         epatch "${FILESDIR}/lammps-python3-r1.patch"
 117         epatch "${FILESDIR}/python-shebang.patch"
 118 }
 119
 120 src_compile() {
 121         # Fix atc...
 122         append-cxxflags -I../../src
 123
 124         # Acticate packages.
 125         elog "Activating lammps packages..."
 126         lmp_activate_packages
 127
 128         # Compile stubs for serial version.
 129         use mpi || lmp_emake -C src mpi-stubs
 130
 131         elog "Building packages..."
 132         lmp_build_packages
 133
 134         if use static-libs; then
 135                 # Build static library.
 136                 elog "Building static library..."
 137                 lmp_emake -C src mode=lib serial
 138         fi
 139
 140         # Clean out packages (that's not done by the build system with the clean
 141         # target), so we can rebuild the packages with -fPIC.
 142         elog "Cleaning packages..."
 143         lmp_clean_packages
 144
 145         # The build system does not rebuild the packages with -fPIC, adding flag
 146         # manually.
 147         append-cxxflags -fPIC
 148         append-fflags -fPIC
 149
 150         # Compile stubs for serial version.
 151         use mpi || lmp_emake -C src mpi-stubs
 152
 153         elog "Building packages..."
 154         lmp_build_packages
 155
 156         # Build shared library.
 157         elog "Building shared library..."
 158         lmp_emake -C src mode=shlib serial
 159
 160         # Compile main executable. The shared library is always built, and
 161         # mode=shexe is simply a way to re-use the object files built in the
 162         # "shlib" step when linking the executable. The executable is not actually
 163         # using the shared library. If we have built the static library, then we
 164         # link that into the executable.
 165         elog "Linking executable..."
 166         if use static-libs; then
 167                 lmp_emake -C src mode=exe serial
 168         else
 169                 lmp_emake -C src mode=shexe serial
 170         fi
 171
 172         # Compile tools.
 173         elog "Building tools..."
 174         lmp_emake -C tools binary2txt chain data2xmovie micelle2d
 175 }
 176
 177 src_install() {
 178         use static-libs && newlib.a src/liblammps_serial.a liblammps.a
 179         newlib.so src/liblammps_serial.so liblammps.so.0.0.0
 180         dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
 181         dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
 182         newbin src/lmp_serial lmp
 183         dobin tools/binary2txt
 184         dobin tools/chain
 185         dobin tools/data2xmovie
 186         dobin tools/micelle2d
 187         # Don't forget to add header files of optional packages as they are added
 188         # to this ebuild. There may also be .mod files from Fortran based
 189         # packages.
 190         insinto "/usr/include/${PN}"
 191         doins -r src/*.h lib/meam/*.mod
 192
 193         local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
 194         insinto "/${LAMMPS_POTENTIALS}"
 195         doins potentials/*
 196         echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
 197         doenvd 99lammps
 198
 199         # Install python script.
 200         use python && python_foreach_impl python_domodule python/lammps.py
 201
 202         if use examples; then
 203                 local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
 204                 insinto "${LAMMPS_EXAMPLES}"
 205                 doins -r examples/*
 206         fi
 207
 208         dodoc README
 209         if use doc; then
 210                 dodoc doc/Manual.pdf
 211                 dohtml -r doc/*
 212         fi
 213 }