sci-physics/lammps/lammps-20160730.ebuild

   1 # Copyright 1999-2019 Gentoo Authors
   2 # Distributed under the terms of the GNU General Public License v2
   3
   4 EAPI=6
   5
   6 PYTHON_COMPAT=( python2_7 )
   7
   8 inherit eutils flag-o-matic fortran-2 multilib python-r1
   9
  10 convert_month() {
  11         local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
  12         echo ${months[${1#0}]}
  13 }
  14
  15 MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
  16
  17 DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
  18 HOMEPAGE="https://lammps.sandia.gov/"
  19 SRC_URI="https://lammps.sandia.gov/tars/${MY_P}.tar.gz"
  20
  21 LICENSE="GPL-2"
  22 SLOT="0"
  23 KEYWORDS="~amd64 ~x86"
  24 IUSE="doc examples gzip lammps-memalign mpi python static-libs"
  25
  26 # blas/lapack is needed by the ATC package which is only built with MPI.
  27 DEPEND="
  28         gzip? ( app-arch/gzip )
  29         mpi? (
  30                 virtual/mpi
  31         )
  32         python? ( ${PYTHON_DEPS} )
  33         sci-libs/voro++
  34         virtual/blas
  35         virtual/lapack
  36         "
  37 RDEPEND="${DEPEND}"
  38
  39 REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
  40
  41 S="${WORKDIR}/${MY_P}"
  42
  43 PATCHES=(
  44         "${FILESDIR}/fm_exp.patch"
  45 )
  46
  47 lmp_emake() {
  48         local LAMMPS_INCLUDEFLAGS
  49         LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
  50         LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
  51
  52         # The lammps makefile uses CC to indicate the C++ compiler.
  53         emake \
  54                 ARCHIVE="$(tc-getAR)" \
  55                 CC="$(usex mpi "mpic++" "$(tc-getCXX)")" \
  56                 F90="$(usex mpi "mpif90" "$(tc-getFC)")" \
  57                 LINK="$(usex mpi "mpic++" "$(tc-getCXX)")" \
  58                 CCFLAGS="${CXXFLAGS}" \
  59                 F90FLAGS="${FCFLAGS}" \
  60                 LINKFLAGS="${LDFLAGS}" \
  61                 LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
  62                 MPI_INC="$(usex mpi "" "-I../STUBS")" \
  63                 MPI_PATH="$(usex mpi "" "-L../STUBS")" \
  64                 MPI_LIB="$(usex mpi "" "-lmpi_stubs")" \
  65                 user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
  66                 "$@"
  67 }
  68
  69 lmp_activate_packages() {
  70         # Build packages
  71         local packages=( yes-asphere yes-body yes-class2 yes-colloid \
  72                 yes-coreshell yes-dipole yes-fld yes-granular yes-kspace \
  73                 yes-manybody yes-mc yes-meam yes-misc \
  74                 $(usex mpi "yes-user-atc" "") \
  75                 yes-molecule yes-opt yes-peri yes-poems yes-qeq yes-reax \
  76                 yes-replica yes-rigid yes-shock yes-snap yes-srd \
  77                 yes-user-eff yes-user-fep \
  78                 $(usex mpi "yes-user-lb" "") \
  79                 yes-user-phonon yes-user-sph yes-voronoi yes-xtc )
  80
  81         for p in ${packages[@]}; do
  82                 lmp_emake -C src ${p}
  83         done
  84 }
  85
  86 lmp_build_packages() {
  87         lmp_emake -C lib/meam -j1 -f Makefile.gfortran
  88         lmp_emake -C lib/poems -f Makefile.g++
  89         lmp_emake -C lib/reax -j1 -f Makefile.gfortran
  90         use mpi && lmp_emake -C lib/atc -f Makefile.g++
  91 }
  92
  93 lmp_clean_packages() {
  94         lmp_emake -C lib/meam -f Makefile.gfortran clean
  95         lmp_emake -C lib/poems -f Makefile.g++ clean
  96         lmp_emake -C lib/reax -f Makefile.gfortran clean
  97         use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
  98 }
  99
 100 src_prepare() {
 101         # Fix inconsistent use of SHFLAGS.
 102         sed -i \
 103                 -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
 104                 -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
 105                 lib/voronoi/Makefile.lammps || die
 106
 107         # Fix missing .so name.
 108         sed -i \
 109                 -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
 110                 src/MAKE/Makefile.serial || die
 111
 112         # Fix makefile in tools.
 113         sed -i \
 114                 -e 's:g++:$(CXX) $(CXXFLAGS):' \
 115                 -e 's:gcc:$(CC) $(CCFLAGS):' \
 116                 -e 's:ifort:$(FC) $(FCFLAGS):' \
 117                 tools/Makefile || die
 118
 119         eapply "${PATCHES[@]}"
 120         eapply_user
 121 }
 122
 123 src_compile() {
 124         # Fix atc...
 125         append-cxxflags -I../../src
 126
 127         # Acticate packages.
 128         elog "Activating lammps packages..."
 129         lmp_activate_packages
 130
 131         # STUBS/mpi.c is using '#include <mpi.h>' now instead of '#include
 132         # "mpi.h"' which requires an additional '-I.'.
 133         append-cxxflags -I.
 134
 135         # Compile stubs for serial version.
 136         use mpi || lmp_emake -C src mpi-stubs
 137
 138         elog "Building packages..."
 139         lmp_build_packages
 140
 141         if use static-libs; then
 142                 # Build static library.
 143                 elog "Building static library..."
 144                 lmp_emake -C src mode=lib serial
 145         fi
 146
 147         # Clean out packages (that's not done by the build system with the clean
 148         # target), so we can rebuild the packages with -fPIC.
 149         elog "Cleaning packages..."
 150         lmp_clean_packages
 151
 152         # The build system does not rebuild the packages with -fPIC, adding flag
 153         # manually.
 154         append-cxxflags -fPIC
 155         append-fflags -fPIC
 156
 157         # Compile stubs for serial version.
 158         use mpi || lmp_emake -C src mpi-stubs
 159
 160         elog "Building packages..."
 161         lmp_build_packages
 162
 163         # Build shared library.
 164         elog "Building shared library..."
 165         lmp_emake -C src mode=shlib serial
 166
 167         # Compile main executable. The shared library is always built, and
 168         # mode=shexe is simply a way to re-use the object files built in the
 169         # "shlib" step when linking the executable. The executable is not actually
 170         # using the shared library. If we have built the static library, then we
 171         # link that into the executable.
 172         elog "Linking executable..."
 173         if use static-libs; then
 174                 lmp_emake -C src mode=exe serial
 175         else
 176                 lmp_emake -C src mode=shexe serial
 177         fi
 178
 179         # Compile tools.
 180         elog "Building tools..."
 181         lmp_emake -C tools binary2txt chain data2xmovie micelle2d
 182 }
 183
 184 src_install() {
 185         use static-libs && newlib.a src/liblammps_serial.a liblammps.a
 186         newlib.so src/liblammps_serial.so liblammps.so.0.0.0
 187         dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
 188         dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
 189         newbin src/lmp_serial lmp
 190         dobin tools/binary2txt
 191         dobin tools/chain
 192         dobin tools/data2xmovie
 193         dobin tools/micelle2d
 194         # Don't forget to add header files of optional packages as they are added
 195         # to this ebuild. There may also be .mod files from Fortran based
 196         # packages.
 197         insinto "/usr/include/${PN}"
 198         doins -r src/*.h lib/meam/*.mod
 199
 200         local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
 201         insinto "/${LAMMPS_POTENTIALS}"
 202         doins potentials/*
 203         echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
 204         doenvd 99lammps
 205
 206         # Install python script.
 207         use python && python_foreach_impl python_domodule python/lammps.py
 208
 209         if use examples; then
 210                 local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
 211                 insinto "${LAMMPS_EXAMPLES}"
 212                 doins -r examples/*
 213         fi
 214
 215         dodoc README
 216         if use doc; then
 217                 dodoc doc/Manual.pdf
 218                 dohtml -r doc/*
 219         fi
 220 }