diff options
Diffstat (limited to 'sci-physics')
| -rw-r--r-- | sci-physics/lammps/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-physics/lammps/Manifest | 4 | ||||
| -rw-r--r-- | sci-physics/lammps/lammps-20150306.ebuild | 212 |
3 files changed, 221 insertions, 2 deletions
diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog index 404564c66042..d11d2d57cfaf 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 1.77 2015/03/20 21:48:26 nicolasbock Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.78 2015/03/21 03:13:46 nicolasbock Exp $ + +*lammps-20150306 (21 Mar 2015) + + 21 Mar 2015; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20150306.ebuild: + sci-physics/lammps: Adding new version. *lammps-20150305 (20 Mar 2015) diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 16dd21bc4a53..b3e541459499 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -34,6 +34,7 @@ DIST lammps-5Sep14.tar.gz 66049751 SHA256 e05d5287752a32e3e7fb34f51b080c5f72ee12 DIST lammps-6Aug14.tar.gz 64806245 SHA256 844fa61c95b8bc5ae3bfdf225dfc3d562d8750d1c7b1f1601379e94c4176a682 SHA512 220113eea7f550c15a46f87e5aac2583477bbdb1faf535a221ef36cc0d0b159ebad23e0d9186e5bc9988ccc73c70e2e6af3ca719c982fdc58cf81e1cbf6c4f3a WHIRLPOOL 12fc8180bb16e612af2640f9c1b16911f3ca55ba233b2eec8cbae2c689d397d8ef52177a4bbc6388d0da18202c3795c9b8b3aa8dc4ac935e05204dc825f0dac4 DIST lammps-6Feb15.tar.gz 62909412 SHA256 3bc26f6d7eaf31c7846b83dd3020f95b2bad13d8acb0b4ea5ebc058849e98e86 SHA512 27e9d7dbacc90372a6ae85cc7a238883759417d09711fe223dfc9872e00e80e641e34bbcc5c924e3963a719e6c17e9cd890fa236c86265c7b734a1c26c66355a WHIRLPOOL 0391c69da9ca3f03281b109c20f981f8a85e63ce20a7afcb762cb2b3b2297016d3dab78a71ea5c4e6c0b98c6a5ce7cbec92c59daaf670686204a688299f7dd09 DIST lammps-6Jan15.tar.gz 61856773 SHA256 8a46420d189e071c0019b2f14594d32026816bd9da269c1733932b75a98a52ff SHA512 a6a54cc5f78414e92977b6cb77076ef23b31e1ca6ed4129ba286d403b41aee6217a0136ba5f35a0f20baa15976c61f75abec840179173411bf6f4f314e06d389 WHIRLPOOL 133ea1ad548a3803074248281c3dcff874f59b712fa59bf7fb92d21559608123caaef3811ce8191519ffe08dc89f5eb5dbcdd1a8341cfad1b1558e8700c6606e +DIST lammps-6Mar15.tar.gz 63537482 SHA256 b019cd6dda169874414f501e1b2bf3eaff4a21dd9dd0c18d55fadf50501810a9 SHA512 fdcbce8bf5abfda7d6f0dc26bb9fd0efd1ecabdd28197cb1a061505777c7b0acc936e71e1dc49683bc04b8cfa4f04124b28706bd3f082c17db2abae09b951be2 WHIRLPOOL 085e286be41616183b5dd569119254f8491a323844f5a94bac2f9e5d018f5ce2d1090fe23d51bec6d1777ae59cb1daeb363422f79e18917fa12f984f314428f8 DIST lammps-8Aug14.tar.gz 65050504 SHA256 f7324db760b39f64ff926d1c4b034cd8d122f31e368d939ad39ccba2c33c4585 SHA512 8dc2f6adc0ff5cd7f53801728b1b078c289bb9e40a16bcd3fb0252b159c6e51705f61f264a004cebca53c57d1073e74c6fc633f3c442a12a14e4b1eb6715abea WHIRLPOOL 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lammps-20150224.ebuild 4955 SHA256 7b01f730130e59fad8479f993fd8ad87a3bb54946eeea1143ac873ff28372f80 SHA512 7b85015f33f74534f02ad2c918990ce0f0085ab1965e91023e401d5d69be83a1f533aae99134b9792764dbbb8e0304d0908ae7da0063ab9f4a4a6a3aa0ae6dc2 WHIRLPOOL 45adcd4982817dc4856f7af04f572c3a9e538bd2a80a9724096d59511e785c05e095764e216b19e9f13f3b83962014f2fac1f98c496fb9ebd6f618da6f624bd5 EBUILD lammps-20150304.ebuild 5129 SHA256 a54aed100c0175a1821776bf6ccffbb7236e2e55306d25850f3ef72aa7a329cb SHA512 58c64d157bc6ba56019c55a7d217923d12f13260301105af6de9514c93f9b58fa472bbb58fc49f3b0a7ed30c1c010d6a394213c0a18dd8270e315446f6f40f2f WHIRLPOOL a225802274566b1bbf58b259793752bfc1141450e203e1e14035111f1cfcbbf0f1736462152fa5303377aa030e73c9750e84af2f9ecaf081e757483d285ffe15 EBUILD lammps-20150305.ebuild 5129 SHA256 7807125784a48075648cfb58ed28dbaca2eb17511f7d91accfc6f6567c336386 SHA512 8bb7b68699f3798e707f9bfac0acd120dc2a0fceefda27b68bb17e25bceb8a8ed194a9640c9fc75f49b68509699e4503b9052111cd850e3b6ee9428f44ba7077 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718095ca9dab70e6d802f94f6e1d2d8a34e805b138228041b483dc5210d2751115fe0daba3df2b850d7dea4fb7358e46971b1ce37872ef59c0516da1d3e4dbd3 WHIRLPOOL 7fc02127f46320fbf0d49cf5830edb80d8e5da213eaadc8d61efe752d50fab17910d0afd66f84edcd176c88a97ff5bb2ca74bfe239c29ff3b8d2878539bb5564 MISC metadata.xml 1271 SHA256 2de96e89797d150bffc7933de76da6d8bd24619c475e71286c5fb05637d97f0a SHA512 ce273d9f6f947f976ad008187dce9e5efe62f20a521ac7c0eb23550ef8cdcc2a1e61084e55466c84c77cd8d98eb39cac857057bd82ab9c9537d9cdb1c66d19d1 WHIRLPOOL 8177b79250dc0ad4759c0790111671457a91f9bac4bf21e0bbef3001abb558dfa70dcac45bcfef388c7377c1595854f9729d5881b64d4f699d6664407fc8696c diff --git a/sci-physics/lammps/lammps-20150306.ebuild b/sci-physics/lammps/lammps-20150306.ebuild new file mode 100644 index 000000000000..64cc30e02d5d --- /dev/null +++ b/sci-physics/lammps/lammps-20150306.ebuild @@ -0,0 +1,212 @@ +# Copyright 1999-2015 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20150306.ebuild,v 1.1 2015/03/21 03:13:46 nicolasbock Exp $ + +EAPI=5 + +inherit eutils flag-o-matic fortran-2 multilib + +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/${MY_P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="doc examples gzip lammps-memalign mpi static-libs" + +DEPEND=" + mpi? ( + virtual/blas + virtual/lapack + virtual/mpi + ) + sci-libs/voro++ + " +RDEPEND="${DEPEND}" + +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)" '')"\ + "$@" +} + +src_prepare() { + # Fix inconsistent use of SHFLAGS. + sed -i \ + -e 's:voronoi_SYSINC\s\+=.*$: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 +} + +src_compile() { + # Prepare compiler flags. + append-cxxflags -fPIC -I../../src + append-fflags -fPIC + + # 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 + + 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 + + if use mpi; then + emake -C src yes-user-atc + lmp_emake -C lib/atc -f Makefile.g++ + fi + + if use static-libs; then + # Build static library. + lmp_emake -C src makelib + # Fix bug in Makefile. + sed -i -e 's: stubs: mpi-stubs:g' src/Makefile.lib || die + lmp_emake -C src -f Makefile.lib serial + fi + + # Build shared library. + lmp_emake -C src makeshlib + # Fix bug in Makefile. + sed -i -e 's: stubs: mpi-stubs:g' src/Makefile.shlib || die + lmp_emake -C src -f Makefile.shlib serial + + # Compile main executable. + lmp_emake -C src serial + + # Compile tools. + emake -C tools binary2txt chain micelle2d data2xmovie +} + +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/$(get_libdir)/liblammps.so.0 + newbin src/lmp_serial lmp + dobin tools/binary2txt + # Don't forget to add header files of optional packages as they are added + # to this ebuild. There may also be .mod files from Fortran based + # packages. + insinto "/usr/include/${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 + + 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 +} |