sci-physics/lammps/lammps-20150924.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} )
   8
   9 inherit eutils flag-o-matic fortran-2 multilib python-r1
  10
  11 convert_month() {
  12         case $1 in
  13                 01) echo Jan
  14                         ;;
  15                 02) echo Feb
  16                         ;;
  17                 03) echo Mar
  18                         ;;
  19                 04) echo Apr
  20                         ;;
  21                 05) echo May
  22                         ;;
  23                 06) echo Jun
  24                         ;;
  25                 07) echo Jul
  26                         ;;
  27                 08) echo Aug
  28                         ;;
  29                 09) echo Sep
  30                         ;;
  31                 10) echo Oct
  32                         ;;
  33                 11) echo Nov
  34                         ;;
  35                 12) echo Dec
  36                         ;;
  37                 *)  echo unknown
  38                         ;;
  39         esac
  40 }
  41
  42 MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
  43
  44 DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
  45 HOMEPAGE="http://lammps.sandia.gov/"
  46 SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
  47
  48 LICENSE="GPL-2"
  49 SLOT="0"
  50 KEYWORDS="~amd64 ~x86"
  51 IUSE="doc examples gzip lammps-memalign mpi python static-libs"
  52
  53 DEPEND="
  54         mpi? (
  55                 virtual/blas
  56                 virtual/lapack
  57                 virtual/mpi
  58         )
  59         gzip? ( app-arch/gzip )
  60         sci-libs/voro++
  61         python? ( ${PYTHON_DEPS} )
  62         "
  63 RDEPEND="${DEPEND}"
  64
  65 REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
  66
  67 S="${WORKDIR}/${MY_P}"
  68
  69 lmp_emake() {
  70         local LAMMPS_INCLUDEFLAGS
  71         LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
  72         LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
  73
  74         # The lammps makefile uses CC to indicate the C++ compiler.
  75         emake \
  76                 ARCHIVE=$(tc-getAR) \
  77                 CC=$(usex mpi "mpic++" "$(tc-getCXX)") \
  78                 F90=$(usex mpi "mpif90" "$(tc-getFC)") \
  79                 LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \
  80                 CCFLAGS="${CXXFLAGS}" \
  81                 F90FLAGS="${FCFLAGS}" \
  82                 LINKFLAGS="${LDFLAGS}" \
  83                 LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
  84                 MPI_INC=$(usex mpi "" "-I../STUBS") \
  85                 MPI_PATH=$(usex mpi "" "-L../STUBS") \
  86                 MPI_LIB=$(usex mpi "" "-lmpi_stubs") \
  87                 user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
  88                 "$@"
  89 }
  90
  91 lmp_activate_packages() {
  92         # Build packages
  93         lmp_emake -C src yes-asphere
  94         lmp_emake -C src yes-body
  95         lmp_emake -C src yes-class2
  96         lmp_emake -C src yes-colloid
  97         lmp_emake -C src yes-coreshell
  98         lmp_emake -C src yes-dipole
  99         lmp_emake -C src yes-fld
 100         #lmp_emake -C src yes-gpu
 101         lmp_emake -C src yes-granular
 102         # Need OpenKIM external dependency.
 103         #lmp_emake -C src yes-kim
 104         # Need Kokkos external dependency.
 105         #lmp_emake -C src yes-kokkos
 106         lmp_emake -C src yes-kspace
 107         lmp_emake -C src yes-manybody
 108         lmp_emake -C src yes-mc
 109         lmp_emake -C src yes-meam
 110         lmp_emake -C src yes-misc
 111         lmp_emake -C src yes-molecule
 112         #lmp_emake -C src yes-mpiio
 113         lmp_emake -C src yes-opt
 114         lmp_emake -C src yes-peri
 115         lmp_emake -C src yes-poems
 116         lmp_emake -C src yes-qeq
 117         lmp_emake -C src yes-reax
 118         lmp_emake -C src yes-replica
 119         lmp_emake -C src yes-rigid
 120         lmp_emake -C src yes-shock
 121         lmp_emake -C src yes-snap
 122         lmp_emake -C src yes-srd
 123         lmp_emake -C src yes-voronoi
 124         lmp_emake -C src yes-xtc
 125
 126         if use mpi; then
 127                 lmp_emake -C src yes-user-atc
 128         fi
 129         lmp_emake -C src yes-user-eff
 130         lmp_emake -C src yes-user-fep
 131         use mpi && lmp_emake -C src yes-user-lb
 132         lmp_emake -C src yes-user-phonon
 133         lmp_emake -C src yes-user-sph
 134 }
 135
 136 lmp_build_packages() {
 137         lmp_emake -C lib/meam -j1 -f Makefile.gfortran
 138         lmp_emake -C lib/poems -f Makefile.g++
 139         lmp_emake -C lib/reax -j1 -f Makefile.gfortran
 140         use mpi && lmp_emake -C lib/atc -f Makefile.g++
 141 }
 142
 143 lmp_clean_packages() {
 144         lmp_emake -C lib/meam -f Makefile.gfortran clean
 145         lmp_emake -C lib/poems -f Makefile.g++ clean
 146         lmp_emake -C lib/reax -f Makefile.gfortran clean
 147         use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
 148 }
 149
 150 src_prepare() {
 151         # Fix inconsistent use of SHFLAGS.
 152         sed -i \
 153                 -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
 154                 -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
 155                 lib/voronoi/Makefile.lammps || die
 156
 157         # Fix missing .so name.
 158         sed -i \
 159                 -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
 160                 src/MAKE/Makefile.serial || die
 161
 162         # Fix makefile in tools.
 163         sed -i \
 164                 -e 's:g++:$(CXX) $(CXXFLAGS):' \
 165                 -e 's:gcc:$(CC) $(CCFLAGS):' \
 166                 -e 's:ifort:$(FC) $(FCFLAGS):' \
 167                 tools/Makefile || die
 168
 169         # Patch python.
 170         epatch "${FILESDIR}/lammps-python3-r1.patch"
 171         epatch "${FILESDIR}/python-shebang.patch"
 172 }
 173
 174 src_compile() {
 175         # Fix atc...
 176         append-cxxflags -I../../src
 177
 178         # Acticate packages.
 179         elog "Activating lammps packages..."
 180         lmp_activate_packages
 181
 182         # Compile stubs for serial version.
 183         use mpi || lmp_emake -C src mpi-stubs
 184
 185         elog "Building packages..."
 186         lmp_build_packages
 187
 188         if use static-libs; then
 189                 # Build static library.
 190                 elog "Building static library..."
 191                 lmp_emake -C src mode=lib serial
 192         fi
 193
 194         # Clean out packages (that's not done by the build system with the clean
 195         # target), so we can rebuild the packages with -fPIC.
 196         elog "Cleaning packages..."
 197         lmp_clean_packages
 198
 199         # The build system does not rebuild the packages with -fPIC, adding flag
 200         # manually.
 201         append-cxxflags -fPIC
 202         append-fflags -fPIC
 203
 204         # Compile stubs for serial version.
 205         use mpi || lmp_emake -C src mpi-stubs
 206
 207         elog "Building packages..."
 208         lmp_build_packages
 209
 210         # Build shared library.
 211         elog "Building shared library..."
 212         lmp_emake -C src mode=shlib serial
 213
 214         # Compile main executable. The shared library is always built, and
 215         # mode=shexe is simply a way to re-use the object files built in the
 216         # "shlib" step when linking the executable. The executable is not actually
 217         # using the shared library. If we have built the static library, then we
 218         # link that into the executable.
 219         elog "Linking executable..."
 220         if use static-libs; then
 221                 lmp_emake -C src mode=exe serial
 222         else
 223                 lmp_emake -C src mode=shexe serial
 224         fi
 225
 226         # Compile tools.
 227         elog "Building tools..."
 228         lmp_emake -C tools binary2txt chain data2xmovie micelle2d
 229 }
 230
 231 src_install() {
 232         use static-libs && newlib.a src/liblammps_serial.a liblammps.a
 233         newlib.so src/liblammps_serial.so liblammps.so.0.0.0
 234         dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
 235         dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
 236         newbin src/lmp_serial lmp
 237         dobin tools/binary2txt
 238         dobin tools/chain
 239         dobin tools/data2xmovie
 240         dobin tools/micelle2d
 241         # Don't forget to add header files of optional packages as they are added
 242         # to this ebuild. There may also be .mod files from Fortran based
 243         # packages.
 244         insinto "/usr/include/${PN}"
 245         doins -r src/*.h lib/meam/*.mod
 246
 247         local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
 248         insinto "/${LAMMPS_POTENTIALS}"
 249         doins potentials/*
 250         echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
 251         doenvd 99lammps
 252
 253         # Install python script.
 254         use python && python_foreach_impl python_domodule python/lammps.py
 255
 256         if use examples; then
 257                 local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
 258                 insinto "${LAMMPS_EXAMPLES}"
 259                 doins -r examples/*
 260         fi
 261
 262         dodoc README
 263         if use doc; then
 264                 dodoc doc/Manual.pdf
 265                 dohtml -r doc/*
 266         fi
 267 }