sci-physics/lammps: Version bump

Package-Manager: portage-2.2.18/cvs/Linux x86_64
Manifest-Sign-Key: 0xAC91CA52

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index 4a974a7a879a16e2ef060692341e048dacf50c72..961193893ae59177490e4992aa895d8bc22d40b0 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 1.101 2015/04/30 12:48:39 nicolasbock Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.102 2015/05/03 02:52:39 nicolasbock Exp $
+
+*lammps-20150430 (03 May 2015)
+
+  03 May 2015; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20150430.ebuild:
+  sci-physics/lammps: Version bump
 
 *lammps-20150428 (30 Apr 2015)
 

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index d8bb5362886bfd2dc99044595e06379146f335f3..ae97e07133fc553e262541491ff734af2022f451 100644 (file)
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -7,20 +7,22 @@ DIST lammps-10Feb15.tar.gz 62912048 SHA256 59373e9b5592f7b697a144bbce1fb742726e0
 DIST lammps-16Apr15.tar.gz 63842472 SHA256 65aecf6f25a055734ef113890a86ecbf7f8478105238c507e5f9bcbeb657bc99 SHA512 95639145db66e76bd27a865849dc0ad15d3920f7ca9f1fb9a426e457376d0c939c57440e89fa6903d1989ca5e5c6c97d8d283928e1dbf33dd94ba88dbb05a252 WHIRLPOOL 422f6814093f22820cfd8fada1d97735c1a8f0388b34e6bad49e361e411b254ea89e6bf7afa8390c0cba1371a6d038fa84cf93583568c5223e42d95210f13515
 DIST lammps-18Apr15.tar.gz 63883297 SHA256 4ce74978da738383a1d808a37481c3c43d4f8f44d919770b3f2cdd4fcf03345b SHA512 be088ec59b7fe495fff3cdfcc5ccb52d2705eec20deb5c8694a215943786652c9dc22a81ba48324707495c3f56c0c347af964d1952ae077c8db02258cf31387a WHIRLPOOL c90403147cc4eda5b4f581cd1bd18bcc8f45a73b1d0e51dcd64c52fc636116c9d57337b89b5753c86e1bbf386f8a2391a9813a6e32154a819f3e35cfc816b5e2
 DIST lammps-28Apr15.tar.gz 63883556 SHA256 6e7c32690cf8bb5a4fb147bab6029cc1d03594ec7b3ea3833e7dc89acc596d8a SHA512 414c786e8666cddd31a3200baedc76974371280dc219636914dd7863f03e32e11f637a9c184af78d8d4da22afe4cf734b6a0eb32c78d6f53ee95d796a3e080c0 WHIRLPOOL c57a91f9d5e977d26cdb2076b5bbd2f3b5791396c23b5326f16cc609b9646e80c602a492b312b4e5f78d1d638c4a6b66e9a49b1ced02274ad7202821a2884975
+DIST lammps-30Apr15.tar.gz 63892754 SHA256 d4a193fd5aa9417ec9d15a3be1e2b149302aacf3d9321886a806b0f4ca91611e SHA512 889fc315719e6f50f802b72a8a0c6e6d7eedb84b67e8b39ae9ea93feb2d526914639848cbfbcbb6dd8b8718c3b332f617f001c6ef04fe14d0685106fcac821bd WHIRLPOOL a681662a0c37fcb701ced8f2cd4f085dfd0ff250faac2c62abd07b718e3bf12ddbf366f725fbc21bc4547e6ef3ca3042ee84571a1fa0277a4c3d7d273ccaa099
 EBUILD lammps-20150210.ebuild 4947 SHA256 d3bf0c40480bb9d230678c50d64d40e41cb627a03ac7c258920a9e42c3f883cd SHA512 189bcfce8a7ace252f2bb749ee651ab77f3c2572a453752b6925b96a31383d4e08c7d95092635e28b31f88601ad3eba2e33c9316d33928255e408fce6925869e WHIRLPOOL af857a14e98226c6450386d175e8c1a100bc5aa477659460bf12a74557f72ef825d1149a66083c166d4d0ae14cf0080feba8fcaebd6e762abe81bb08e0732364
 EBUILD lammps-20150416.ebuild 6832 SHA256 4bf509ae365810d708bc92620aa04e8a9e4010a178b1c042b80a65d0085e4f4f SHA512 b8371ef0a764c872ecb74395fbe950fb323dd8390e2a9b783a40445581620755bc4255d60b21297153a3bf554b09ac16fa29cc73830346822c061b328dc88c62 WHIRLPOOL 3e25dec55dfb53b823f9a6ffec66d21d4eb3ecb6ab7e4f396914c80bcb1f6c668dad8cbb3e8c7e4a653aa4622269e4a3d1ea1f972b722c80410897d06b56e8cb
 EBUILD lammps-20150418.ebuild 6832 SHA256 665ac583ecbc456e5e7e1da98e326b4a73d4c3d16f5b03e0de7a3d9694d06f3e SHA512 e1a10023a8719d745f798ae607b379824fcb13df1d49ea6ff5b133288cebc3586bf1a10364ce9a7c0fb34f4b8f410ad3095d0539b13c9896334b072d6ec7577e WHIRLPOOL 9ce0e97de6eefebce313cd8da8ab3890299112fca379d243b68ee94520b5a20efd0ebdc06a59f208965320c156231b4814d13e21be41d41e2f3ac0ab2dddd7bd
 EBUILD lammps-20150428.ebuild 6832 SHA256 65b7165907191e4ac8369d4aa8463f8833233061d0dd1c81be6a62334183122d SHA512 3ce45944204b70f5ff9096b3a9ae242c4fb547cdd49b6f08cc3d69c8d67e883b7389c67a5551bc1d5c1aebe74dc44366d274d84cb93889e106df355a6c4a96bd WHIRLPOOL 63c572cc29d3170248c955b5c26457851f4b1abf42ceb539188d552a3a9a32846114f7599bf52fbbe924b9872eb6ad8928562548b9476bbe9997601687539005
-MISC ChangeLog 17464 SHA256 9299a686bf0000bf93428c3936483a30dde539d42bb985a27a16a0ce91f88c6c SHA512 61d8589a521773ff060fbc881eff3cfebff33e7276fc62c3af62e7d383d1e3c8b6da14d07ed16871feea753b465c17b838a4cf5c342fff12d90abebd7f539264 WHIRLPOOL 73be4ee6f8c653a7ab143968fa2ca370a640edb2225d3df311c38be9e862cfe16e23398290d99235fa30bbb50bc7304019ff2b4350b4df70e6307a2a9df38949
+EBUILD lammps-20150430.ebuild 6832 SHA256 e03b59672c49b6b4a2544c2cdc71c9c2318fa56b702961616f7c2e23d69db10a SHA512 b667229ea19ff29130f26e8b9340a49763544b767195fad88d4b6d5bfaa98771888340b073f09ac679ffa1f1b9ea2baf36e13e1860102c324552275894c16690 WHIRLPOOL 4971609fc471fc551cbd4faac905f5ae86444dc8163a211d76cf63c85f89db02ccc8d09543a74635cd6b48dc7731f6d4f31810a584e06fa073f3676b7271b607
+MISC ChangeLog 17610 SHA256 44eb3cf8ed9d8191c96fc213bf5f66a1e685057ae9ca85c7ddaafd6789e3cf96 SHA512 60fddcc589c71735c51ba1229360e2ee95fe48cf5829e4793b4b6abee22d91e86a4bb4f533cadfda498e45a768890946787041ced2aae719bfe08dc424f4b490 WHIRLPOOL 3747cd2fe7a460c14ce48b60fad4d4dce20ab5f330a2caa33aa0f03b01bb245dc7546fcdbafe64d5870cc63f524753194aa2443f5ad7af95885de1fdc0d8e96f
 MISC metadata.xml 1113 SHA256 7fffeb01fabbbd836129f6765f5f2e6ca92d86eab5f713fae5ce248697e3ff6f SHA512 a7d91b1d8856bc987b7baac7a540d9cf62e82912b7b88e760a57b7c3b342a078f6e901712876b5fa5da262aecb11fcd1786ee671993a3ae2ec55386a9058be9b WHIRLPOOL 8bf5f029ab656e2b7006d5a4458df54df3731922624f81cd6fa84f718a96d1014f261558c5bf92dec176ebd7c884b3538d24d68264f01683ab798eb3aa8cd7b4
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diff --git a/sci-physics/lammps/lammps-20150430.ebuild b/sci-physics/lammps/lammps-20150430.ebuild
new file mode 100644 (file)
index 0000000..8ef9bc2
--- /dev/null
+++ b/sci-physics/lammps/lammps-20150430.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-20150430.ebuild,v 1.1 2015/05/03 02:52:39 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
+}