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sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
This commit is contained in:
Nicolas Bock
@@ -10,4 +10,5 @@ DIST lammps-21Jul15.tar.gz 66715434 SHA256 2e24a7b6131a35ef83cec08f4dc9f7cc5188c
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DIST lammps-22Jul15.tar.gz 67275212 SHA256 b75cdf8ead17f20433737c203c8d29c0cc3e157c9b3d175093467873aea0b869 SHA512 f6e5eaf3ca8bcd25a580a4608e0aec0021f2ed5eb23cf9ccd0a707cb8bc320568504ccffc25cccb5acfe2fc3515c58f8afc8936aea63acb3062bdc897a5eb2ee WHIRLPOOL 13c09e1045a0bdabe15e2125ccef0ea622cb12fcce63d8441b7f9843b8f1a3f7aa0c13908a2e215c1fdba8a579a17a5833111b5cf31a2471bf66e781ef281c59
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DIST lammps-24Jul15.tar.gz 67180142 SHA256 bd183f7b073e1ca86656a8f6ea99195123ce3c7829c872ca45216da4132ff96d SHA512 e285a1f326658bd23f32ecf9409d9f0bf16ed635656bbcee0d84da58e1c008363c7815001bcaa5b7701d99b3318a56240b021447e94754607c2ceb178e377122 WHIRLPOOL 003237f8e9a7caec98aa1f8f0c5e03c0cda6d60f20460e32c4eea3c92707e349f4e1a71510f1290b6e6aeac1621951080f904b1bb2224c8eb9e25067206d2b1b
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DIST lammps-28Apr15.tar.gz 63883556 SHA256 6e7c32690cf8bb5a4fb147bab6029cc1d03594ec7b3ea3833e7dc89acc596d8a SHA512 414c786e8666cddd31a3200baedc76974371280dc219636914dd7863f03e32e11f637a9c184af78d8d4da22afe4cf734b6a0eb32c78d6f53ee95d796a3e080c0 WHIRLPOOL c57a91f9d5e977d26cdb2076b5bbd2f3b5791396c23b5326f16cc609b9646e80c602a492b312b4e5f78d1d638c4a6b66e9a49b1ced02274ad7202821a2884975
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DIST lammps-29Aug15.tar.gz 87253305 SHA256 fff69b47c40936d4ccd90a8443ce5bb1bcf4cb449ae06a5822c1b11a2ab2dd67 SHA512 991c56608a3288ebdcd2fb0857c595d42047b5ed0780b6d4ddb98388627499727b6c04fe0eff3e7221238dba2a8601f0b4b4067b5aa5ec2f356b4ee13f6c129c WHIRLPOOL 88da74fa65aeb187330439417512d516fe8adf4a5df4be48fdafafa198e8c4d657ecce7f04f749d77cb2f8a7881ac47f4604cf6bc8eb3ca8b2cbc7988d866a87
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DIST lammps-30Apr15.tar.gz 63892754 SHA256 d4a193fd5aa9417ec9d15a3be1e2b149302aacf3d9321886a806b0f4ca91611e SHA512 889fc315719e6f50f802b72a8a0c6e6d7eedb84b67e8b39ae9ea93feb2d526914639848cbfbcbb6dd8b8718c3b332f617f001c6ef04fe14d0685106fcac821bd WHIRLPOOL a681662a0c37fcb701ced8f2cd4f085dfd0ff250faac2c62abd07b718e3bf12ddbf366f725fbc21bc4547e6ef3ca3042ee84571a1fa0277a4c3d7d273ccaa099
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267
sci-physics/lammps/lammps-20150829.ebuild
Normal file
267
sci-physics/lammps/lammps-20150829.ebuild
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@@ -0,0 +1,267 @@
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# Copyright 1999-2015 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
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# $Id$
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EAPI=5
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PYTHON_COMPAT=( python{2_7,3_3} )
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inherit eutils flag-o-matic fortran-2 multilib python-r1
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convert_month() {
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case $1 in
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01) echo Jan
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;;
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02) echo Feb
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;;
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03) echo Mar
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;;
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04) echo Apr
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;;
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05) echo May
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;;
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06) echo Jun
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;;
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07) echo Jul
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;;
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08) echo Aug
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;;
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09) echo Sep
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;;
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10) echo Oct
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;;
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11) echo Nov
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;;
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12) echo Dec
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;;
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*) echo unknown
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;;
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esac
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}
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MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
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DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
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HOMEPAGE="http://lammps.sandia.gov/"
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SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
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LICENSE="GPL-2"
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SLOT="0"
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KEYWORDS="~amd64 ~x86"
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IUSE="doc examples gzip lammps-memalign mpi python static-libs"
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DEPEND="
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mpi? (
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virtual/blas
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virtual/lapack
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virtual/mpi
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)
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gzip? ( app-arch/gzip )
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sci-libs/voro++
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python? ( ${PYTHON_DEPS} )
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"
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RDEPEND="${DEPEND}"
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REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
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S="${WORKDIR}/${MY_P}"
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lmp_emake() {
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local LAMMPS_INCLUDEFLAGS
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LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
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LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
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# The lammps makefile uses CC to indicate the C++ compiler.
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emake \
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ARCHIVE=$(tc-getAR) \
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CC=$(usex mpi "mpic++" "$(tc-getCXX)") \
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F90=$(usex mpi "mpif90" "$(tc-getFC)") \
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LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \
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CCFLAGS="${CXXFLAGS}" \
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F90FLAGS="${FCFLAGS}" \
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LINKFLAGS="${LDFLAGS}" \
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LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
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MPI_INC=$(usex mpi "" "-I../STUBS") \
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MPI_PATH=$(usex mpi "" "-L../STUBS") \
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MPI_LIB=$(usex mpi "" "-lmpi_stubs") \
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user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
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"$@"
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}
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lmp_activate_packages() {
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# Build packages
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lmp_emake -C src yes-asphere
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lmp_emake -C src yes-body
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lmp_emake -C src yes-class2
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lmp_emake -C src yes-colloid
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lmp_emake -C src yes-coreshell
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lmp_emake -C src yes-dipole
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lmp_emake -C src yes-fld
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#lmp_emake -C src yes-gpu
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lmp_emake -C src yes-granular
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# Need OpenKIM external dependency.
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#lmp_emake -C src yes-kim
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# Need Kokkos external dependency.
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#lmp_emake -C src yes-kokkos
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lmp_emake -C src yes-kspace
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lmp_emake -C src yes-manybody
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lmp_emake -C src yes-mc
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lmp_emake -C src yes-meam
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lmp_emake -C src yes-misc
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lmp_emake -C src yes-molecule
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#lmp_emake -C src yes-mpiio
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lmp_emake -C src yes-opt
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lmp_emake -C src yes-peri
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lmp_emake -C src yes-poems
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lmp_emake -C src yes-qeq
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lmp_emake -C src yes-reax
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lmp_emake -C src yes-replica
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lmp_emake -C src yes-rigid
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lmp_emake -C src yes-shock
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lmp_emake -C src yes-snap
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lmp_emake -C src yes-srd
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lmp_emake -C src yes-voronoi
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lmp_emake -C src yes-xtc
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if use mpi; then
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lmp_emake -C src yes-user-atc
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fi
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lmp_emake -C src yes-user-eff
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lmp_emake -C src yes-user-fep
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use mpi && lmp_emake -C src yes-user-lb
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lmp_emake -C src yes-user-phonon
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lmp_emake -C src yes-user-sph
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}
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lmp_build_packages() {
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lmp_emake -C lib/meam -j1 -f Makefile.gfortran
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lmp_emake -C lib/poems -f Makefile.g++
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lmp_emake -C lib/reax -j1 -f Makefile.gfortran
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use mpi && lmp_emake -C lib/atc -f Makefile.g++
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}
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lmp_clean_packages() {
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lmp_emake -C lib/meam -f Makefile.gfortran clean
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lmp_emake -C lib/poems -f Makefile.g++ clean
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lmp_emake -C lib/reax -f Makefile.gfortran clean
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use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
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}
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src_prepare() {
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# Fix inconsistent use of SHFLAGS.
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sed -i \
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-e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
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-e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
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lib/voronoi/Makefile.lammps || die
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# Fix missing .so name.
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sed -i \
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-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
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src/MAKE/Makefile.serial || die
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# Fix makefile in tools.
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sed -i \
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-e 's:g++:$(CXX) $(CXXFLAGS):' \
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-e 's:gcc:$(CC) $(CCFLAGS):' \
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-e 's:ifort:$(FC) $(FCFLAGS):' \
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tools/Makefile || die
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# Patch python.
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epatch "${FILESDIR}/lammps-python3.patch"
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epatch "${FILESDIR}/python-shebang.patch"
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}
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src_compile() {
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# Fix atc...
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append-cxxflags -I../../src
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# Acticate packages.
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elog "Activating lammps packages..."
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lmp_activate_packages
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# Compile stubs for serial version.
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use mpi || lmp_emake -C src mpi-stubs
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elog "Building packages..."
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lmp_build_packages
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if use static-libs; then
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# Build static library.
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elog "Building static library..."
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lmp_emake -C src mode=lib serial
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fi
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# Clean out packages (that's not done by the build system with the clean
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# target), so we can rebuild the packages with -fPIC.
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elog "Cleaning packages..."
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lmp_clean_packages
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# The build system does not rebuild the packages with -fPIC, adding flag
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# manually.
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append-cxxflags -fPIC
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append-fflags -fPIC
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# Compile stubs for serial version.
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use mpi || lmp_emake -C src mpi-stubs
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elog "Building packages..."
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lmp_build_packages
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# Build shared library.
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elog "Building shared library..."
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lmp_emake -C src mode=shlib serial
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# Compile main executable. The shared library is always built, and
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# mode=shexe is simply a way to re-use the object files built in the
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# "shlib" step when linking the executable. The executable is not actually
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# using the shared library. If we have built the static library, then we
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# link that into the executable.
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elog "Linking executable..."
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if use static-libs; then
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lmp_emake -C src mode=exe serial
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else
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lmp_emake -C src mode=shexe serial
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fi
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# Compile tools.
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elog "Building tools..."
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lmp_emake -C tools binary2txt chain data2xmovie micelle2d
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}
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src_install() {
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use static-libs && newlib.a src/liblammps_serial.a liblammps.a
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newlib.so src/liblammps_serial.so liblammps.so.0.0.0
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dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
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dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
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newbin src/lmp_serial lmp
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dobin tools/binary2txt
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dobin tools/chain
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dobin tools/data2xmovie
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dobin tools/micelle2d
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# Don't forget to add header files of optional packages as they are added
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# to this ebuild. There may also be .mod files from Fortran based
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# packages.
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insinto "/usr/include/${PN}"
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doins -r src/*.h lib/meam/*.mod
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local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
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insinto "/${LAMMPS_POTENTIALS}"
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doins potentials/*
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echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
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doenvd 99lammps
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# Install python script.
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use python && python_foreach_impl python_domodule python/lammps.py
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if use examples; then
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local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
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insinto "${LAMMPS_EXAMPLES}"
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doins -r examples/*
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fi
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dodoc README
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if use doc; then
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dodoc doc/Manual.pdf
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dohtml -r doc/*
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fi
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}
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