diff options
Diffstat (limited to 'sci-physics')
| -rw-r--r-- | sci-physics/lammps/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-physics/lammps/Manifest | 10 | ||||
| -rw-r--r-- | sci-physics/lammps/lammps-20150201.ebuild | 206 |
3 files changed, 218 insertions, 5 deletions
diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog index 85552faa121b..06792ee48147 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 1.64 2015/02/03 17:21:39 nicolasbock Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.65 2015/02/06 16:28:27 nicolasbock Exp $ + +*lammps-20150201 (06 Feb 2015) + + 06 Feb 2015; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20150201.ebuild: + sci-physics/lammps: Adding new version. *lammps-20150130 (03 Feb 2015) diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 884ddb0774c2..9292fc35f0a3 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -9,6 +9,7 @@ DIST lammps-17Dec14.tar.gz 61474385 SHA256 5631dec2c446d47a1781b774ee9a413061561 DIST lammps-19Dec14.tar.gz 61848823 SHA256 921cc084c7f5c3764548dd282c882aca8320a5e3e3f215fabb92dfd0d67e6d4f SHA512 43cdcdb644a212bee5906686022dae70c996c82c693a0e358b9989415d652894a974c528ed2b750c2ef11fca21d6d6ddc240bcb6c1031503cf1b7bc284a46ac6 WHIRLPOOL cdaa5e785c27fcd5b86d7b3d44e4d2995040cf94864da455aad0101286583cb9924c1b2c69a77bb170b3357c1e74088e359982acef3da50376c9fc5961ddb8e6 DIST lammps-19Jan15.tar.gz 62756608 SHA256 7f51f735010ce71193d0e4b105fb6bd203f21cc92a830eba1c0392d49d510257 SHA512 9340f6ae01507115f31b8b791ffacd5fc9a174fc4a26178db0023bbb16d233c64498348bacb07597d7088cd17319de17bb440f1e6fde483f8866930f4750c43e WHIRLPOOL 79efcf5902c1c31a82c5e3d0b21f32c5212926f1a69c1ed2d9d37681b719f23d39f4ab972f1263aa0a02a8e2155b1c38be243886cbe39b4e5acc28541682c4af DIST lammps-1Feb14.tar.gz 57811478 SHA256 2d01ca4f2c52c18a9a95866f558b3f3857b22662415cb44fa16a5be4dd5bfe44 SHA512 aa84766d19d7f9f753792d6c3a9ba9b37faa671b4ae06ae89be6d3485a064326c79dc351cb784e6a03f5e4e046885a791274a64899ef117dd395e583eac13f3c WHIRLPOOL 4921525762c5842fe7bb96420db26553bf2ea3d91bfda52d2a9fad57f205487fe772c878d83e5b4ae146507e3a90509a4ff0b5628ebfda9a5dde82b8b3a95b3b +DIST lammps-1Feb15.tar.gz 62801871 SHA256 4bae0a1bb8e56db0e657e5df068fd7caf62117624227d82400e39a5e171280d6 SHA512 85b59dfe5f24d30625171711555cc95587f2944ff6bba1914c223dfd422975319e8725a45b9bd2743fbf2e770d3af7ef26dc4b283c1514c429c67e9cab9d6eeb WHIRLPOOL ed1e5626314540e0ee6df0c537af93e5b81a00ee9994a6ccaa9a9ff852d9eefb34d5d5918faf4f605d95beb5758ec46c27a8aea3345392e85c9eb1198380b2ec DIST lammps-20Jan15.tar.gz 62761594 SHA256 3b52023a0fec9fcff7a9cb507c3b7d0ab78f786bccd105d21f53274bfc2ff136 SHA512 2dfbc5f6a96b86c42583562495758db90a279b9dd1fdb214242744e318897f9859692d683f1271cf6bab46584aa1b7e1567b7d88869fb6d3ae703f0d2c9c5675 WHIRLPOOL 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EBUILD lammps-20150120.ebuild 4955 SHA256 5b9475034ec13c839c11fd4d345f6b47d0395ba3e8fcfae1bf395c26a95a989d SHA512 9c28143f553ce72d5cc72a1cd5fb25980691f6f022a8225cbe696f1c54c36b5933a3d6bd7ee82be756b2cd2d38704942799b78fa5ae65c4aea57de6b5ec70224 WHIRLPOOL aae2d5c25304fae7083df04510f6bf28f0ca841ed8f700dcfa43a1e1dbae16301fea5568cca8e03f32cd4a016221c49ad98ed492e4f1ac9786e073ca2ac81835 EBUILD lammps-20150121.ebuild 4955 SHA256 c27c597213237b7ea7c389ac97ff2deb30858143bbfdba490bc227f0f1951cde SHA512 ab39749b4fd4ad2011fa26b0cb08abf83582745ef8708de4b437ceab93eb0f69af779d712e75ce9ef1b00e3770ccb5355b8b8750f95b9429e673a763b60fcad8 WHIRLPOOL 6ef57865e6a2f4e92b9b4ac26e79b2adc80541293c8d792af7de4da26f3b55f60392850159a914f9e51f142e3b92fdac979cc10ad82c8119b0f4bfc3abc136bf EBUILD lammps-20150130.ebuild 4955 SHA256 ce95fb847a1aeb66766c13dcb70267c576b6f0f62452c7f5fda69330e53a261c SHA512 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-AKoAn0ljwu9ZJOAImqijoxa2rYj/QMnp -=Qj3r +iEYEAREIAAYFAlTU66wACgkQf15tZKyRylLWGgCgoHhbEQz42qA2mO8EiP20VX9E +dlMAoKmpOHorQTgJsvgWqjIQiXxFF3s+ +=sPxy -----END PGP SIGNATURE----- diff --git a/sci-physics/lammps/lammps-20150201.ebuild b/sci-physics/lammps/lammps-20150201.ebuild new file mode 100644 index 000000000000..c7b31a2ac0b9 --- /dev/null +++ b/sci-physics/lammps/lammps-20150201.ebuild @@ -0,0 +1,206 @@ +# 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-20150201.ebuild,v 1.1 2015/02/06 16:28:27 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) $(FCFLAGS):' \ + tools/Makefile || die +} + +src_compile() { + # Prepare compiler flags. + append-cxxflags -fPIC -I../../src + append-fflags -fPIC + + # Compile stubs for serial version. + use mpi || lmp_emake -C src stubs + + # Build packages + emake -C src yes-asphere + emake -C src yes-body + emake -C src yes-class2 + emake -C src yes-colloid + emake -C src yes-dipole + emake -C src yes-fld + #emake -C src yes-gpu + emake -C src yes-granular + # Need OpenKIM external dependency. + #emake -C src yes-kim + # Need Kokkos external dependency. + #emake -C src yes-kokkos + emake -C src yes-kspace + emake -C src yes-manybody + emake -C src yes-mc + lmp_emake -C src yes-meam + lmp_emake -j1 -C lib/meam -f Makefile.gfortran + emake -C src yes-misc + emake -C src yes-molecule + #emake -C src yes-mpiio + emake -C src yes-opt + emake -C src yes-peri + emake -C src yes-poems + lmp_emake -C lib/poems -f Makefile.g++ + emake -C src yes-reax + lmp_emake -j1 -C lib/reax -f Makefile.gfortran + emake -C src yes-replica + emake -C src yes-rigid + emake -C src yes-shock + emake -C src yes-snap + emake -C src yes-srd + emake -C src yes-voronoi + emake -C src yes-xtc + + emake -C src yes-user-eff + emake -C src yes-user-fep + use mpi && emake -C src yes-user-lb + emake -C src yes-user-phonon + emake -C src yes-user-sph + + if use mpi; then + emake -C src yes-user-atc + lmp_emake -C lib/atc -f Makefile.g++ + fi + + if use static-libs; then + # Build static library. + lmp_emake -C src makelib + lmp_emake -C src -f Makefile.lib serial + fi + + # Build shared library. + lmp_emake -C src makeshlib + lmp_emake -C src -f Makefile.shlib serial + + # Compile main executable. + lmp_emake -C src serial + + # Compile tools. + emake -C tools binary2txt chain micelle2d data2xmovie +} + +src_install() { + use static-libs && newlib.a src/liblammps_serial.a liblammps.a + newlib.so src/liblammps_serial.so liblammps.so.0.0.0 + dosym liblammps.so.0.0.0 /usr/$(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 +} |