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authorAndrew Savchenko <bircoph@gentoo.org>2017-01-13 19:02:08 +0300
committerAndrew Savchenko <bircoph@gentoo.org>2017-01-13 19:02:52 +0300
commit1ff60456aa75b7d92b48e863455549e44057e9d0 (patch)
treee7e9d962a86d7c7feaa98f7f778426cad2877c34 /sci-physics/lammps/lammps-20170109.ebuild
parentgames-rpg/manaplus: Removed old. (diff)
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sci-physics/lammps: version bump
Tested with some real wpi jobs, works fine. Package-Manager: Portage-2.3.3, Repoman-2.3.1 Signed-off-by: Andrew Savchenko <bircoph@gentoo.org>
Diffstat (limited to 'sci-physics/lammps/lammps-20170109.ebuild')
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diff --git a/sci-physics/lammps/lammps-20170109.ebuild b/sci-physics/lammps/lammps-20170109.ebuild
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+# Copyright 1999-2017 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=6
+
+PYTHON_COMPAT=( python{2_7,3_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"
+
+# blas/lapack is needed by the ATC package which is only built with MPI.
+DEPEND="
+ gzip? ( app-arch/gzip )
+ mpi? (
+ virtual/mpi
+ )
+ python? ( ${PYTHON_DEPS} )
+ sci-libs/voro++
+ virtual/blas
+ virtual/lapack
+ "
+RDEPEND="${DEPEND}"
+
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
+
+S="${WORKDIR}/${MY_P}"
+
+PATCHES=(
+ "${FILESDIR}/fm_exp.patch"
+)
+
+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) $(FCFLAGS):' \
+ tools/Makefile || die
+
+ eapply "${PATCHES[@]}"
+ eapply_user
+}
+
+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
+}