commit: 379b7d2b4be5ebc8a952f2531e07396ba8d24a96
Author: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org>
AuthorDate: Thu Oct 8 12:31:31 2015 +0000
Commit: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org>
CommitDate: Thu Oct 8 12:32:01 2015 +0000
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=379b7d2b
sci-physics/lammps: Version bump.
Package-Manager: portage-2.2.20.1
sci-physics/lammps/Manifest | 1 +
sci-physics/lammps/lammps-20151005.ebuild | 267 ++++++++++++++++++++++++++++++
2 files changed, 268 insertions(+)
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 5562a01..9d1cdf0 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -7,4 +7,5 @@ DIST lammps-21Aug15.tar.gz 87096749 SHA256
46f68e7b61e50ab3e790c53cadd82fde7c7aa
DIST lammps-24Sep15.tar.gz 87307191 SHA256
e03cdeb2b3b6107d98969febea26575c85590603ab4f79d26efc46bac6d6cc60 SHA512
356dd556f845cec456865062375120c0898cef1870617d80b31b0e8e964585140120b21f891cd9b40ecde7aaf43beb34d7b15396830e08273624a9b14da551e4
WHIRLPOOL
667b8aaf927d268c569a192c835b7dbdc80a0f25abb1f2c96007517ea218a69b2816dde4ebe28ca82974d01472c0e1126b67e89a19fb3ef49e4020f3d9c69fba
DIST lammps-29Aug15.tar.gz 87253305 SHA256
fff69b47c40936d4ccd90a8443ce5bb1bcf4cb449ae06a5822c1b11a2ab2dd67 SHA512
991c56608a3288ebdcd2fb0857c595d42047b5ed0780b6d4ddb98388627499727b6c04fe0eff3e7221238dba2a8601f0b4b4067b5aa5ec2f356b4ee13f6c129c
WHIRLPOOL
88da74fa65aeb187330439417512d516fe8adf4a5df4be48fdafafa198e8c4d657ecce7f04f749d77cb2f8a7881ac47f4604cf6bc8eb3ca8b2cbc7988d866a87
DIST lammps-4Sep15.tar.gz 87259558 SHA256
8652c801e4ce8b6b7d42a6c71f76b68a6e741dc8efb8d7d3dad36b624fe8f150 SHA512
ee730c8bd96e14931192a68c12e4ebde301cc3525b20816d051059f155b70c6edcea7dc2ed911e0b89685d751cd5a74b4bb5eedd6c16a042a2191bf8a9665fc9
WHIRLPOOL
271ac0d74e03d3e3e118a8b2385d98ce3f566ead67f1c329a219c265f886dc267b11be17c2caa52749ebac212bbc7456fba2d0d6ec69cd25815316e601b3360a
+DIST lammps-5Oct15.tar.gz 88451532 SHA256
a76f92ae05b99f9257abf7d79d9365c5743fa5a16b941a5e40f74036c5879211 SHA512
e0a034778cd5e3b9a27c9fc6257f1f7a6a9161732cd83bac2c4b0f82c39d5a6a385bb4640322478bfbe9467afb28b998cd19108b3d4a21e369b80c39a486e065
WHIRLPOOL
291e7820d4736421aeda9a1295854bd7b52d8ca3f14900e9394373410ee5db02ad6ab53991cf4dc8e73328b24fa44659d10693aca7cb48301227299ad622ce31
DIST lammps-9Sep15.tar.gz 87275742 SHA256
c783be8bf2c2fbef75522b09b4420006d94104f2a60b82f55f7bc255c6163079 SHA512
60fa8c818c72c3c236095c7aa23c2ec30cc3370b6dc14d0c1d9e347772e70c96dab43019092eb93f2327377f1b4cc642416be65d156b1faf934bfa805d228bcf
WHIRLPOOL
4a9dbb0f1b493177614646dcef124c723a3b6171d0894fee8b34e9fff7d0962ada0a2a27564338fef6551aaff322f4b50784b98c250555173cba5478cc60e9af
diff --git a/sci-physics/lammps/lammps-20151005.ebuild
b/sci-physics/lammps/lammps-20151005.ebuild
new file mode 100644
index 0000000..5400e87
--- /dev/null
+++ b/sci-physics/lammps/lammps-20151005.ebuild
@@ -0,0 +1,267 @@
+# Copyright 1999-2015 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+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+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64'
'')"
+
+ # The lammps makefile uses CC to indicate the C++ compiler.
+ emake \
+ ARCHIVE=$(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-r1.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
+}
