sci-physics/lammps: Version bump

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 eead4af97607d849ada2597c8a3b5c7b074e9851..6fd91467b6f943b55e8ef1c757adc6b84c68b5d2 100644 (file)
--- 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 1.96 2015/04/15 22:00:36 nicolasbock Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.97 2015/04/19 19:05:51 nicolasbock Exp $
+
+*lammps-20150416 (19 Apr 2015)
+
+  19 Apr 2015; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20150416.ebuild:
+  sci-physics/lammps: Version bump
 
   15 Apr 2015; Nicolas Bock <nicolasbock@gentoo.org> -files/chunk.patch:
   sci-physics/lammps: Removing obsolete patch.

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 3911b3ac6d1c25b4694590f188c2bd1cb5d768fe..c28a2dcc699dedc59cfbc9f9309ff2149800e04e 100644 (file)
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -7,6 +7,7 @@ DIST lammps-10Feb15.tar.gz 62912048 SHA256 59373e9b5592f7b697a144bbce1fb742726e0
 DIST lammps-11Apr15.tar.gz 63843170 SHA256 21ceb4154a1439abeb2f0ac50f3058021facf0636b280e596b75a3f1a5fae46b SHA512 e9bf8c0612784fae73982e2da2d6034a0ca8d9da69930b9dd953897432e108bcae86d7307591a3e491cac4b5e34e3a148767e5e0e2e89f2b52e37fe272b9bdee WHIRLPOOL f275d4b3c5cd532e3cadd729f8b8cc1d65bb62f1616d121d59f004564238b55724dff37bc311c8ca789a0d1febe94ca7d89a72ec62cc4d65f678493d6afa1600
 DIST lammps-12Mar15.tar.gz 63521532 SHA256 048dc4d5f9f4d26d6f9bfeb4e20bb48cd01d3b064fb0b091309218c0895dbb3e SHA512 2581d795adcde9ef7bd10ebea5cfa1897835849c8aea112b8d45614e2eabb610316c6f7cba94b5324203b08382d31bdb17a3031d4d7f1ef4e951c35a08eda6f3 WHIRLPOOL 7fd33fed676b5b833dd053d79e64d090aa8384b462026147ee9e62313e937abaaef1d95d04c152254b2a1593f8b0baa077e5b68f85cb9f461f7128363a50214e
 DIST lammps-14Mar15.tar.gz 63563980 SHA256 10dba8d347a7ab7a5ba3e4a87f555177cb0ad5cbf4bcee4125cca5e67cb31dfa SHA512 99dd8fece0ec220f324a0c9dc14b80260119c1038afd4312ad85d6672a65164a6cee6625677f8ef337962677b82d4a0c7b2ca361d004dfd9fb0083c5b7eb1737 WHIRLPOOL 1fc20a1d388d575c3313a65d601b2f099464767c1585f601a961269317fcb320bb9b8dda7a7e4122808d8234d120300a379ba4d119c32d2dcc9ad0e5616893b2
+DIST lammps-16Apr15.tar.gz 63842472 SHA256 65aecf6f25a055734ef113890a86ecbf7f8478105238c507e5f9bcbeb657bc99 SHA512 95639145db66e76bd27a865849dc0ad15d3920f7ca9f1fb9a426e457376d0c939c57440e89fa6903d1989ca5e5c6c97d8d283928e1dbf33dd94ba88dbb05a252 WHIRLPOOL 422f6814093f22820cfd8fada1d97735c1a8f0388b34e6bad49e361e411b254ea89e6bf7afa8390c0cba1371a6d038fa84cf93583568c5223e42d95210f13515
 DIST lammps-18Mar15.tar.gz 63598942 SHA256 6f76b8840af1581c03c8fd4065116d73d0f68264acf8b88ecab785e851b5a7ec SHA512 99d52891985f1bdaa0fea219057a6b76396b1ea61af62d06be6aecfd007e88eff91905df22cbb7255f5c43a2a62a4224c2daf73f3c8a18ba306f960fb2073c64 WHIRLPOOL a1668ae422aa1ac67ff8572b1b096f38b0eeb6a271ad20710ef82b2e4dd46db6538a5080deb4cfa05992033872f157a0dd53193216baf220565ab9167dcc0c8b
 DIST lammps-24Feb15.tar.gz 63487709 SHA256 f8a42d4fcd3c3b6591898cddee2fae6f29ecfd11bf688b2ae81896360181bdef SHA512 42777481fd6551fc14010c256bcd5665a42b52e79026860eca89724edb50df9e4af6566553e51954cf0c9099e4cc9c982e07cb4a99ec31e07fdb225ee5e7e219 WHIRLPOOL 140566ede55929e528c91da1903bda7667028183bf1d4294c441f98877675af206d66fa476167469f5e1f83aee969635a53c6a56d7eac3eb6d646cf5400d6472
 DIST lammps-25Mar15.tar.gz 63800289 SHA256 c39575a93b136108b54c08ebb888a3b32f6d2ae060514c43c7bf7d042415d06f SHA512 2bacc1a1010b008d16354af999bf2bc4dbd225dbaa8f078eeeb7898d19b41bd563c2ecc9a4bdc30d04c9d336aee28d35ae53d30ac20af7127579872f8c272b8e WHIRLPOOL 05aa0fb15236381c2dd3a4216d7f5c54f5b01e55a6c7b57f8ea8ddface3fbb7c707aed6723d9c603b4937b105f68305a2cae25458dd48a5266dbda86d7edabbb
@@ -39,16 +40,17 @@ EBUILD lammps-20150402.ebuild 5521 SHA256 1de0818c7362674917a09b51cb7a4456194f49
 EBUILD lammps-20150403.ebuild 5639 SHA256 009c0165f643c9ff35da312848abd88081043e31b38ecfed47bd428421bdd58b SHA512 bdef1ebc0d38426960f2935a11a437ff18997e750d880b2d421616092df60512223d086aec67206a1c3ae6c0605e92bca1aab12ad81f049e03a2615c450c6ab1 WHIRLPOOL bbb10a5b797453c61a76dcc898457d07357c3fcc42abf02c21a0a45adf4bcf0645d7157666a4aecd30c5d670cc774623f06e94ef0a07a2123952a30b90587ec8
 EBUILD lammps-20150406.ebuild 5639 SHA256 2803a644d843d77f4896d4af5c94e18c72c797ce4783271242da44d1024449b8 SHA512 b6c6ae44df6ee0be857141a0e0da094b8936d8dc03a907c182dcc5834c8d0895d5eef2224266b89580e7d58df4d15035cbb4bac35976edfef2beaa3ca52213fb WHIRLPOOL a4422314ec7109a1f2f983861beb0a1b7d6228f2b5bcece83f73087c890e4ffa1cf06149005724f289332a20ee4088d04e560f6a031c36d6b10068b89d25ae06
 EBUILD lammps-20150411.ebuild 6832 SHA256 6fde6a18fde97b78370934585ad466bfdec116e2d913af6feb3419afb78029e5 SHA512 3b5035bbb06ee6be1b44f36e5e0befd871041ce6bb60a8204108f3c979ec74ae514a2fac43a3ffe4faaf66eba49baa22b35e271d1dc3a956c63ee14748df1b6c WHIRLPOOL a72393012ef64237711199af01c234465eb0217c8e56ea2378d404e3974ed44fa872f403b097c87d9d655ba78f2eecccb53f02da0ea2e2c2309c4d8065dd020c
-MISC ChangeLog 16415 SHA256 b99e3dc4453c57d999931339ef1d37ecf7e32808a957a93a3d9eb5157aeeeb42 SHA512 97ce50d11faac92722482914d32ef3c0727c680acb28d2ced3b6a7172704dfcf1f389e9d091317fea35d3e2997f9c9766f973a48ec1090dd7af7ac8768eee4b8 WHIRLPOOL ec5024d5381b1ebe3b38d11fa26b52f7ec5b80d792377e3f323c1da48a0a8412110bf67a5123280301503688fb8133b2eb0073b96a1b239d9a413972f37c2508
+EBUILD lammps-20150416.ebuild 6832 SHA256 4bf509ae365810d708bc92620aa04e8a9e4010a178b1c042b80a65d0085e4f4f SHA512 b8371ef0a764c872ecb74395fbe950fb323dd8390e2a9b783a40445581620755bc4255d60b21297153a3bf554b09ac16fa29cc73830346822c061b328dc88c62 WHIRLPOOL 3e25dec55dfb53b823f9a6ffec66d21d4eb3ecb6ab7e4f396914c80bcb1f6c668dad8cbb3e8c7e4a653aa4622269e4a3d1ea1f972b722c80410897d06b56e8cb
+MISC ChangeLog 16561 SHA256 c7871f80776991287d35225d40b8a2c4e74ffcedc868995368e0aa7699230caf SHA512 329f759a963ff80adeb8909e8160a2a50b16626110ebeb16a8066b24664c751329205d66d5ce00f80288a266831a961b89e146c56e01c473136b9509d084dcc6 WHIRLPOOL fe72a28256c655a7208c37ab8928b1ec30da0b70210f51945dcb3ac94b0ed8eb8f23e4efe19ca9e25388972418792c0c6a4a6e38dad56080c52b9f43fda8b8a8
 MISC metadata.xml 1104 SHA256 cd019e3b907b935374e9818167b4a9c406d938cf132b6656a7aed15fb8070d4c SHA512 9fa9919de32eb24c720fecbb449112b997e331b4ecb37aba8cdfcf90bc832e00ff8deef570f8eb92341f8c82b90787d65befa9ebeacb904abb467b8f3e1c5054 WHIRLPOOL 88fbd760afe74c12310ed3417e8c6d242b282bc78fee612b1c0c1dd1532ec9253f7b5134a9fb8f463f9fe469ce1d5fada43b97b348c221c84869907cfc0dd37e
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diff --git a/sci-physics/lammps/lammps-20150416.ebuild b/sci-physics/lammps/lammps-20150416.ebuild
new file mode 100644 (file)
index 0000000..36ad215
--- /dev/null
+++ b/sci-physics/lammps/lammps-20150416.ebuild
@@ -0,0 +1,267 @@
+# 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-20150416.ebuild,v 1.1 2015/04/19 19:05:51 nicolasbock Exp $
+
+EAPI=5
+
+PYTHON_COMPAT=( python{2_7,3_3} )
+
+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_activate_packages() {
+       # Build packages
+       lmp_emake -C src yes-asphere
+       lmp_emake -C src yes-body
+       lmp_emake -C src yes-class2
+       lmp_emake -C src yes-colloid
+       lmp_emake -C src yes-coreshell
+       lmp_emake -C src yes-dipole
+       lmp_emake -C src yes-fld
+       #lmp_emake -C src yes-gpu
+       lmp_emake -C src yes-granular
+       # Need OpenKIM external dependency.
+       #lmp_emake -C src yes-kim
+       # Need Kokkos external dependency.
+       #lmp_emake -C src yes-kokkos
+       lmp_emake -C src yes-kspace
+       lmp_emake -C src yes-manybody
+       lmp_emake -C src yes-mc
+       lmp_emake -C src yes-meam
+       lmp_emake -C src yes-misc
+       lmp_emake -C src yes-molecule
+       #lmp_emake -C src yes-mpiio
+       lmp_emake -C src yes-opt
+       lmp_emake -C src yes-peri
+       lmp_emake -C src yes-poems
+       lmp_emake -C src yes-qeq
+       lmp_emake -C src yes-reax
+       lmp_emake -C src yes-replica
+       lmp_emake -C src yes-rigid
+       lmp_emake -C src yes-shock
+       lmp_emake -C src yes-snap
+       lmp_emake -C src yes-srd
+       lmp_emake -C src yes-voronoi
+       lmp_emake -C src yes-xtc
+
+       if use mpi; then
+               lmp_emake -C src yes-user-atc
+       fi
+       lmp_emake -C src yes-user-eff
+       lmp_emake -C src yes-user-fep
+       use mpi && lmp_emake -C src yes-user-lb
+       lmp_emake -C src yes-user-phonon
+       lmp_emake -C src yes-user-sph
+}
+
+lmp_build_packages() {
+       lmp_emake -C lib/meam -j1 -f Makefile.gfortran
+       lmp_emake -C lib/poems -f Makefile.g++
+       lmp_emake -C lib/reax -j1 -f Makefile.gfortran
+       use mpi && lmp_emake -C lib/atc -f Makefile.g++
+}
+
+lmp_clean_packages() {
+       lmp_emake -C lib/meam -f Makefile.gfortran clean
+       lmp_emake -C lib/poems -f Makefile.g++ clean
+       lmp_emake -C lib/reax -f Makefile.gfortran clean
+       use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
+}
+
+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) $(FCFLAGS):' \
+               tools/Makefile || die
+
+       # Patch python.
+       epatch "${FILESDIR}/lammps-python3.patch"
+       epatch "${FILESDIR}/python-shebang.patch"
+}
+
+src_compile() {
+       # Fix atc...
+       append-cxxflags -I../../src
+
+       # Acticate packages.
+       elog "Activating lammps packages..."
+       lmp_activate_packages
+
+       # Compile stubs for serial version.
+       use mpi || lmp_emake -C src mpi-stubs
+
+       elog "Building packages..."
+       lmp_build_packages
+
+       if use static-libs; then
+               # Build static library.
+               elog "Building static library..."
+               lmp_emake -C src mode=lib serial
+       fi
+
+       # Clean out packages (that's not done by the build system with the clean
+       # target), so we can rebuild the packages with -fPIC.
+       elog "Cleaning packages..."
+       lmp_clean_packages
+
+       # The build system does not rebuild the packages with -fPIC, adding flag
+       # manually.
+       append-cxxflags -fPIC
+       append-fflags -fPIC
+
+       # Compile stubs for serial version.
+       use mpi || lmp_emake -C src mpi-stubs
+
+       elog "Building packages..."
+       lmp_build_packages
+
+       # Build shared library.
+       elog "Building 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. If we have built the static library, then we
+       # link that into the executable.
+       elog "Linking executable..."
+       if use static-libs; then
+               lmp_emake -C src mode=exe serial
+       else
+               lmp_emake -C src mode=shexe serial
+       fi
+
+       # Compile tools.
+       elog "Building tools..."
+       lmp_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
+}