diff options
| -rw-r--r-- | sci-physics/lammps/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-physics/lammps/Manifest | 10 | ||||
| -rw-r--r-- | sci-physics/lammps/lammps-20140614.ebuild | 188 |
3 files changed, 200 insertions, 5 deletions
diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog index d04643643d24..7d512e73ed6c 100644 --- a/sci-physics/lammps/ChangeLog +++ b/sci-physics/lammps/ChangeLog @@ -1,6 +1,11 @@ # ChangeLog for sci-physics/lammps # Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.30 2014/03/31 12:27:14 nicolasbock Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.31 2014/06/19 03:34:19 nicolasbock Exp $ + +*lammps-20140614 (19 Jun 2014) + + 19 Jun 2014; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20140614.ebuild: + sci-physics/lammps-20140614: Version bump. *lammps-20140320 (31 Mar 2014) diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 0bec0bb5f076..26e04fc191f8 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -5,6 +5,7 @@ DIST lammps-10Mar14.tar.gz 58558593 SHA256 019374cd421451e1e8bb03da4626f0d7c8789 DIST lammps-12Feb14.tar.gz 58143004 SHA256 31f3dcc33524d56405c06306c4ef02fc4d41d72dc0b7ac3cd9ef033f42e08c3d SHA512 525b592e3b4779fffa7a96a92d6972b1bfed8b3727746b6065c9743628421aaf4fa8ba6e72d891c2c6f016f776b9155bdff9b8dfeb8ed4dec164b334253255a2 WHIRLPOOL e15a2b56ee2918a478c979239565ad01346b60d026f2a5a6051b339f08e9328c0940767843b7fd08aaa225d097fe254d0cebbd07902671404874b9d63c91916f DIST lammps-12Mar14.tar.gz 58562523 SHA256 7575cdf8d2edf0429804d2d1d523c24921fe4e9eb4276bcfc5bb3f3cc480ba41 SHA512 a91e9ce5f0de0c16383b4f4d53c1ada2dca1018458c0e67a91a70df8a50cb14a52dc1e222d97af8119ad0d7c75bb01052d10be00b330ba310f45d76a5706ce49 WHIRLPOOL fb755fe7cf756c54a8843eefc5fc6420006ef6903dc049d88ca145432e8bb3eb4ac8b83360d8d138d02c2fbd967c889d7d7aaf79ee78cce736e54fcb5276155f DIST lammps-14Feb14.tar.gz 58547063 SHA256 188aa10c8984457e5559c30396ef56a0af51c69242b6b1ac10afa29b11ace4d9 SHA512 9fea6054e507eebc3eb41e7a6685d91bd58afd4b4c4eac692bf21bfadf48d34dfe6143d1775be89badfcb3ef5ec5a81e15c06797ac055cdf149f8139c868a0f7 WHIRLPOOL 7460b93649e9c3a6e0648e6368291205e97796b536a7b51ef59766d9db65ef7b8c2a43f24194980762c9c5b2b896d75b13c14e1350ea344fc46075269c87b098 +DIST lammps-14Jun14.tar.gz 64597109 SHA256 cf7d492862c7bbb1865631b8abce34ea8b5edac17a573c8924c4f9b885fccac3 SHA512 fb0d5d58c1abd402d0aa311156f023af9579793b6606f5c449f5bf0b298dc77a0c68198dc2898d9d8f0f84b24bd84fec3d60b1549d60446152b9e18d5f217608 WHIRLPOOL 7336cb8f57aa856ae7b8ca77bbdfb78df9c2a4fd229f58884c302e88dd75aa53c567c22fbdc8c87af032df264dbdd222d23143b23ba5a84dd8e94f5a7a260838 DIST lammps-14Mar14.tar.gz 58562398 SHA256 679378e2cb2b44a93be671ee7c0f14f297c593511da72e70933e1349131abd26 SHA512 0289dc16795b89c2167eb5a9be0243b56a33ee1976dae6ce57a486ffe574cd12a6904bd36e76983e45126a3356b8d09407f44afc1c1ef0f28af76500901f3e7a WHIRLPOOL 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EBUILD lammps-20140312.ebuild 4149 SHA256 ab5c63974c020f573b3f6d51b237acb1b69732ab178c8d183e48a6189035c7f9 SHA512 10d815fdcae8363e45bf53359c397e161e9dd07c2ab02b596c9c6e0fe09a1743a301f99a5055bd8b9893a2c6e3ea7c129532ebe2669229b8da6900186eb233c9 WHIRLPOOL 6a919eecd4c77c5cc1564799a2871e932ca2b252f831b2726c529a29ad78c6bfe8d0cc87baabbbbaae470ef137a6771e34185a4608066b1b60c52f452076381d EBUILD lammps-20140314.ebuild 4149 SHA256 96eb57bbe13d1d51222fa1edd9827c79c00e7d2a7f16b3fdf0b0774e9b2c1024 SHA512 627984a4b1c63039c3da6e5eeb7bec67eee548562f661f30ae0114a02bc0cf9f5722478dbfdb630375c1873432d30df6fcab75668b410a27d9f7535a244559ed WHIRLPOOL c9e89e0af049334ddd082bae001102a11bc5f5a468d15762270b03977254450ac3ee52fa5f225fbd5d07aedb0ef7bf4143c1d2680be586038549fe410fb88e67 EBUILD lammps-20140320.ebuild 4625 SHA256 48c1ad720a757c0a705a2d5bd4606f5435a0d3e14e6bc4a7360f075369cde980 SHA512 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-yIsAnihM0eebXxzrLUEyHQ6Imnua/OPx -=9eoX +iEYEAREIAAYFAlOiWlEACgkQf15tZKyRylIM6ACfdTtxRMOh1NKHvFIklJKy9BrO +lrcAnRp2ZnNB9qt+k/gglZiwdvt1Uhzq +=xR3j -----END PGP SIGNATURE----- diff --git a/sci-physics/lammps/lammps-20140614.ebuild b/sci-physics/lammps/lammps-20140614.ebuild new file mode 100644 index 000000000000..811b0a86f328 --- /dev/null +++ b/sci-physics/lammps/lammps-20140614.ebuild @@ -0,0 +1,188 @@ +# Copyright 1999-2014 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20140614.ebuild,v 1.1 2014/06/19 03:34:19 nicolasbock Exp $ + +EAPI=5 + +inherit eutils 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/${MY_P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="doc examples gzip lammps-memalign mpi static-libs" + +DEPEND=" + mpi? ( virtual/mpi ) + sci-libs/voro++ + " +RDEPEND="${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') \ + "$@" +} + +src_prepare() { + # Fix inconsistent use of SHFLAGS. + sed -i -e 's:$(CCFLAGS):$(CCFLAGS) -fPIC:' src/STUBS/Makefile || die + sed -i -e 's:$(F90FLAGS):$(F90FLAGS) -fPIC:' lib/meam/Makefile.gfortran || die + sed -i -e 's:$(F90FLAGS):$(F90FLAGS) -fPIC:' lib/reax/Makefile.gfortran || die + sed -i \ + -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \ + -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \ + src/VORONOI/Makefile.lammps || die + + # Fix missing .so name. + sed -i \ + -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \ + src/MAKE/Makefile.serial || die + + # Fix makefile in tools. + sed -i \ + -e 's:g++:$(CXX) $(CXXFLAGS):' \ + -e 's:gcc:$(CC) $(CCFLAGS):' \ + -e 's:ifort:$(FC) $(FCFLAGS):' \ + tools/Makefile || die +} + +src_compile() { + # Compile stubs for serial version. + use mpi || lmp_emake -C src stubs + + # Build packages + emake -C src yes-asphere + emake -C src yes-body + emake -C src yes-class2 + emake -C src yes-colloid + emake -C src yes-dipole + emake -C src yes-fld + #emake -C src yes-gpu + emake -C src yes-granular + # Need OpenKIM external dependency. + #emake -C src yes-kim + # Need Kokkos external dependency. + #emake -C src yes-kokkos + emake -C src yes-kspace + emake -C src yes-manybody + emake -C src yes-mc + lmp_emake -C src yes-meam + lmp_emake -j1 -C lib/meam -f Makefile.gfortran + emake -C src yes-misc + emake -C src yes-molecule + #emake -C src yes-mpiio + emake -C src yes-opt + emake -C src yes-peri + #emake -C src yes-poems + #lmp_emake -j1 -C lib/poems -f Makefile.g++ + emake -C src yes-reax + lmp_emake -j1 -C lib/reax -f Makefile.gfortran + emake -C src yes-replica + emake -C src yes-rigid + emake -C src yes-shock + emake -C src yes-srd + emake -C src yes-voronoi + emake -C src yes-xtc + + if use static-libs; then + # Build static library. + lmp_emake -C src makelib + lmp_emake -C src -f Makefile.lib serial + fi + + # Build shared library. + lmp_emake -C src makeshlib + lmp_emake -C src -f Makefile.shlib serial + + # Compile main executable. + lmp_emake -C src serial + + # Compile tools. + emake -C tools binary2txt chain micelle2d data2xmovie +} + +src_install() { + use static-libs && newlib.a src/liblammps_serial.a liblammps.a + newlib.so src/liblammps_serial.so liblammps.so.0.0.0 + dosym liblammps.so.0.0.0 /usr/$(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 +} |