diff options
| -rw-r--r-- | sci-physics/lammps/ChangeLog | 8 | ||||
| -rw-r--r-- | sci-physics/lammps/Manifest | 11 | ||||
| -rw-r--r-- | sci-physics/lammps/lammps-20140214-r2.ebuild | 168 | ||||
| -rw-r--r-- | sci-physics/lammps/metadata.xml | 1 |
4 files changed, 182 insertions, 6 deletions
diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog index 5c7e21fa8849..a546b12325b3 100644 --- a/sci-physics/lammps/ChangeLog +++ b/sci-physics/lammps/ChangeLog @@ -1,6 +1,12 @@ # 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 1.19 2014/02/19 22:49:50 nicolasbock Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.20 2014/02/27 03:47:31 nicolasbock Exp $ + +*lammps-20140214-r2 (27 Feb 2014) + + 27 Feb 2014; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20140214-r2.ebuild, + metadata.xml: + sci-physics/lammps-20140214-r2: Add Voronoi package. 19 Feb 2014; Nicolas Bock <nicolasbock@gentoo.org> lammps-20140214-r1.ebuild: sci-physics/lammps-20140214-r1: Fixed some issues: * Fixed file collision of diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 72a125fad3a5..2cb92ffe902e 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -17,13 +17,14 @@ EBUILD lammps-20140129.ebuild 2474 SHA256 20b858dbf8bd276ce996b4a3abef1a67fc65cd EBUILD lammps-20140201.ebuild 2474 SHA256 bf06324d1cfb529efb73ba6ac1cf44482b06e754ec8abd41b77dc5f034c34933 SHA512 2aed9cb6853a488c3a91c4f0935d913665e9fb9397ea7e393dd475830b4eea2d0d8b9d900f9f8c2d1516222a54c5d7f5b4460c05ef0524fcae053de7876af481 WHIRLPOOL 1104d3b7ded4e082519590065bc9698b61642fdbb6a75b5c4f0617465b3e5b89312c3c40cccbd86fe2d7fc4265314fa26d72c7c9362bc89b5dd9544217c09c6d EBUILD lammps-20140212.ebuild 3576 SHA256 c456eafcf1392e2c8cffe982cbb9f4d64e574bda3e1a9e91a8fbaf47124813a7 SHA512 c6ad5e506320af87cd8f270d494271936e3e7582ec5b7c6162cb8da15e2409747357959c9187fa047b806c8600b117cfafb1a25eca4fde845075b53bb81fc5c3 WHIRLPOOL bd8fb9a8ab1b624ae2645441a84af622371609fc5210678f06f711db510b1f5ad87959f5fa3235789399294fa3301882a7a5da273c8b13e64f72fa24c61d9ed9 EBUILD lammps-20140214-r1.ebuild 3902 SHA256 a303f544ff66ad713291a7e029773a1d742adf9829f45ff7bd55b01adfda58e2 SHA512 516a37fc7edb448551f1cf039c0982b8b46a0a28ef67b0643ba16d0cb2ccdd43bc3bb2c3cd58cd65ff6f68f9b723e341fc27d51566afced8597503b854215f6a WHIRLPOOL 8bcbafea32a3eaf499d2c64d3df9adabda430a907a22cbdc1feaba2bd7ce17ceb834b917e07c12f7efc63cf3566134cc109abb7323b1c4ba81e91b2112c11337 +EBUILD lammps-20140214-r2.ebuild 4205 SHA256 0cdcaa56a42181b4ae60eee056da07abf1fb828c91e811f7cc76d62474da28c5 SHA512 b8f1608085f6464bb5e3d9217ad8d5481fd4beb797a959c88659b3c57d37d748d4057287b0bac60b4c70ac9a211950f23c21cb5c0eaf8bec37a46d49ec04d509 WHIRLPOOL 002c83b3362d3f971fe3fd263ee270e665d9500dae06689e04b8fdc827f3dc74e15494d99c1b7c594909991f7072b22858fd0adb6b2b5750849ff81231cbcc31 EBUILD lammps-20140214.ebuild 3369 SHA256 4862cf13a843c6ba8110dfb000f32a4a683e55c11797cd4b7920f8f00da4da3a SHA512 afb853a19d96d75ed613fa03963d4a5e6b0cf98a8b40f05dea0eaff407154b9e1a105bd0056fa576abed6e7b30b95fbddb86f158b26a5a51ff31d4f7e31dec2b WHIRLPOOL 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a/sci-physics/lammps/lammps-20140214-r2.ebuild b/sci-physics/lammps/lammps-20140214-r2.ebuild new file mode 100644 index 000000000000..d0e92e78f67b --- /dev/null +++ b/sci-physics/lammps/lammps-20140214-r2.ebuild @@ -0,0 +1,168 @@ +# 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-20140214-r2.ebuild,v 1.1 2014/02/27 03:47:31 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/${MY_P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64" +IUSE="doc examples gzip lammps-memalign lammps-package-voronoi mpi static-libs" + +DEPEND=" + mpi? ( virtual/mpi ) + lammps-package-voronoi? ( sci-libs/voro++ ) + " +RDEPEND="${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) $(FCFLAGS):' \ + tools/Makefile || die +} + +src_compile() { + # Compile stubs for serial version. + use mpi || lmp_emake -C src stubs + + # Build packages + emake -C src yes-dipole + emake -C src yes-kspace + emake -C src yes-mc + lmp_emake -C src yes-meam + lmp_emake -j1 -C lib/meam -f Makefile.gfortran + emake -C src yes-reax + emake -C src yes-replica + lmp_emake -j1 -C lib/reax -f Makefile.gfortran + emake -C src yes-rigid + emake -C src yes-shock + emake -C src yes-xtc + use lammps-package-voronoi && emake -C src yes-voronoi + + if use static-libs; then + # Build static library. + lmp_emake -C src makelib + lmp_emake -C src -f Makefile.lib serial + fi + + # Build shared library. + lmp_emake -C src makeshlib + lmp_emake -C src -f Makefile.shlib serial + + # Compile main executable. + lmp_emake -C src serial + + # Compile tools. + emake -C tools binary2txt +} + +src_install() { + use static-libs && newlib.a src/liblammps_serial.a liblammps.a + newlib.so src/liblammps_serial.so liblammps.so.0.0.0 + dosym liblammps.so.0.0.0 /usr/$(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 +} diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml index 9c421e140c75..35d3c000a437 100644 --- a/sci-physics/lammps/metadata.xml +++ b/sci-physics/lammps/metadata.xml @@ -26,6 +26,7 @@ <flag name="lammps-package-meam">modified EAM potential</flag> <flag name="lammps-package-reax">ReaxFF potential</flag> <flag name="lammps-package-rigid">rigid bodies</flag> + <flag name="lammps-package-voronoi">Voronoi tesselations</flag> </use> <herd>sci-physics</herd> <maintainer> |