From: Nicolas Bock Date: Sun, 12 Apr 2015 16:00:24 +0000 (+0000) Subject: sci-physics/lammps: added new version. X-Git-Url: http://git.tremily.us/?a=commitdiff_plain;h=b4834de63f115ffe95370e895ec39eec028e94a2;p=gentoo.git sci-physics/lammps: added new version. Package-Manager: portage-2.2.14/cvs/Linux x86_64 Manifest-Sign-Key: 0xAC91CA52 --- diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog index 1b07df8d7cc1..3d6cf5e1b9ac 100644 --- a/sci-physics/lammps/ChangeLog +++ b/sci-physics/lammps/ChangeLog @@ -1,6 +1,11 @@ # ChangeLog for sci-physics/lammps # Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.91 2015/04/11 20:43:19 nicolasbock Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.92 2015/04/12 16:00:15 nicolasbock Exp $ + +*lammps-20150403 (12 Apr 2015) + + 12 Apr 2015; Nicolas Bock +lammps-20150403.ebuild: + sci-physics/lammps: added new version. *lammps-20150402 (11 Apr 2015) diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 5f15c8b87e08..a6b5ca8a964a 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -19,6 +19,7 @@ DIST lammps-29Mar15.tar.gz 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2015/04/12 16:00:15 nicolasbock Exp $ + +EAPI=5 + +PYTHON_COMPAT=( python2_7 ) + +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+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN' '')" + + # The lammps makefile uses CC to indicate the C++ compiler. + emake \ + ARCHIVE=$(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)" '')"\ + "$@" +} + +lmp_configure() { + # Compile stubs for serial version. + use mpi || lmp_emake -C src mpi-stubs + + # Build packages + emake -C src yes-asphere + emake -C src yes-body + emake -C src yes-class2 + emake -C src yes-colloid + emake -C src yes-coreshell + emake -C src yes-dipole + emake -C src yes-fld + #emake -C src yes-gpu + emake -C src yes-granular + # Need OpenKIM external dependency. + #emake -C src yes-kim + # Need Kokkos external dependency. + #emake -C src yes-kokkos + emake -C src yes-kspace + emake -C src yes-manybody + emake -C src yes-mc + lmp_emake -C src yes-meam + lmp_emake -j1 -C lib/meam -f Makefile.gfortran + emake -C src yes-misc + emake -C src yes-molecule + #emake -C src yes-mpiio + emake -C src yes-opt + emake -C src yes-peri + emake -C src yes-poems + lmp_emake -C lib/poems -f Makefile.g++ + emake -C src yes-qeq + emake -C src yes-reax + lmp_emake -j1 -C lib/reax -f Makefile.gfortran + emake -C src yes-replica + emake -C src yes-rigid + emake -C src yes-shock + emake -C src yes-snap + emake -C src yes-srd + emake -C src yes-voronoi + emake -C src yes-xtc + + if use mpi; then + emake -C src yes-user-atc + lmp_emake -C lib/atc -f Makefile.g++ + fi + emake -C src yes-user-eff + emake -C src yes-user-fep + use mpi && emake -C src yes-user-lb + emake -C src yes-user-phonon + emake -C src yes-user-sph +} + +src_prepare() { + # Fix inconsistent use of SHFLAGS. + sed -i \ + -e 's:voronoi_SYSINC\s\+=.*$: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) $(FCFLAGS):' \ + tools/Makefile || die + + # Add a python shebang. + epatch "${FILESDIR}/python-shebang.patch" +} + +src_compile() { + # The build system does not rebuild the packages with -fPIC. + append-cxxflags -fPIC -I../../src + append-fflags -fPIC + + # Acticate packages. + lmp_configure + + if use static-libs; then + # Build static library. + lmp_emake -C src mode=lib serial + fi + + # Build 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. + lmp_emake -C src mode=shexe serial + + # Compile tools. + 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 +}