[gentoo-commits] repo/gentoo:master commit in: sci-physics/lammps/

[Nicolas Bock]

commit:     7aeedc7043c24cdc56d9c48be571ff21bfc7e1c5
Author:     Nicolas Bock <nicolasbock <AT> gentoo <DOT> org>
AuthorDate: Wed Dec  2 13:26:18 2015 +0000
Commit:     Nicolas Bock <nicolasbock <AT> gentoo <DOT> org>
CommitDate: Wed Dec  2 13:26:18 2015 +0000
URL:        https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=7aeedc70

sci-physics/lammps: Version bump

Package-Manager: portage-2.2.20.1

 sci-physics/lammps/Manifest               |   1 +
 sci-physics/lammps/lammps-20151120.ebuild | 213 ++++++++++++++++++++++++++++++
 2 files changed, 214 insertions(+)

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 804df4e..c6b1c2d 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -2,6 +2,7 @@ DIST lammps-10Aug15.tar.gz 87890369 SHA256 450a765f94b70a6f38637854f1d7496dca98d
 DIST lammps-10Feb15.tar.gz 62912048 SHA256 59373e9b5592f7b697a144bbce1fb742726e03536b7bb355dac7a9e013ddf9b8 SHA512 a7804377a23f03f338bdaf443439dffcdc52293b4c45e6369b340a1107510fed0b8a198e3b5afcff2e04e109985b52ee62e7b28276697bae37ac6f783d1ab9f2 WHIRLPOOL 09f29cadf8b072d388abe45ec219341d2a14a6c9cc9e4010a0f7945e930e9984738f7837748d117ab95ca76ce0c8d9160fe88dcec17e8d21b81f385dec8f7005
 DIST lammps-11Sep15.tar.gz 87274144 SHA256 79a40bc395a9052345cf1c7caa8da69f6ec0603e0be09503b060c51672a9734f SHA512 a478470d6e90c870dad606649009c085451d3890632dfc05a84890ff9d69e8465eff52d4853b4dc4a82ebcb15074c8f2fd07bbde132404a01c1c5df0867ee3f2 WHIRLPOOL 21225df1baadd02dbdc9f0b7aea6a2323ac1a1ac177453b67d5387b87a711e505395d17efada9ca5d079d919842da69c6d41d9a3a6ec6375d8526c3ed32f8ad3
 DIST lammps-15May15.tar.gz 63835027 SHA256 0233ea98c7d77d31bd0a538bb674c0ee8f000f1d0ee1b8c049072873192aa228 SHA512 a23c16b98117590b15ca7662b878fb2f76ec41399c329c98deb48e28a0ffce293443269513a96c2503389894b598787b19dadc210d4b4dbc6a7432caf633e7d1 WHIRLPOOL 4c4edfd772bbf534e42fc43e1feaf3b8f76e74c58ec1e985e3c29ee0d8e64aa8c501b8e45e078643409c320a1d834b0d5eb699e7d1ec29df06be0126d12492f1
+DIST lammps-20Nov15.tar.gz 90227651 SHA256 7c392c848e73335226b2fef6bb8034b1152f91862d955a3bae00502bf9d8e8fe SHA512 4bff70e45fb30be10a33b4c6c60b73cceddf8d42588b0630b4802f1e61dea3c237c01c3667585ad210ef2cdb811491b1b8495718a90bb57853c58245e29d1fe4 WHIRLPOOL a01f54911a5edb666ef5af5302cf60d61d58d20f2112578e4d7bd16787b2bf59da09e9fe7ffa021fb6a97db40b23301ed77010f48a05e5471742c0e71413b7e1
 DIST lammps-22Oct15.tar.gz 87938562 SHA256 8376b52e8eef4d1c3628c15ff358ecf74303e308566f41fd055701f6af3b6484 SHA512 cbe61420cccd11cd444423214802dfd2d1b2b1b28511a53dbf22e993fa3592404e8dda29fcb7bcd4e6e2d1e2251ddc6f020d48bafa66c8fceaa27d4af2e21640 WHIRLPOOL 11d09b18ff742d6ac4fcb400df93d7ac29144ee554f7241e58da80d039a99ef23b4b81709170ed12215693de97b6b48c9a6967d7d0539fd7f2f172a1e0a83661
 DIST lammps-23Oct15.tar.gz 87933918 SHA256 3500cdeb22344c7f3a040834a232d6c5ddb9f601820794441fcc24dadedc49b6 SHA512 a26d214b3e7c47d63cf00a364753a829d1c8f0cf4f8b73e829a4463650303d6905b6c942df5890387413b44496c8615b286296b34df9181e54806bb2f361b39a WHIRLPOOL 9a2d6e8fb57f1af2969345d9b250ed1244d2e40c97d5e2994c0ef6225ca265b490809848faa7cdc29a3eaa7c51a6223320039863f6c382a1a51da6f474e52088
 DIST lammps-24Sep15.tar.gz 87307191 SHA256 e03cdeb2b3b6107d98969febea26575c85590603ab4f79d26efc46bac6d6cc60 SHA512 356dd556f845cec456865062375120c0898cef1870617d80b31b0e8e964585140120b21f891cd9b40ecde7aaf43beb34d7b15396830e08273624a9b14da551e4 WHIRLPOOL 667b8aaf927d268c569a192c835b7dbdc80a0f25abb1f2c96007517ea218a69b2816dde4ebe28ca82974d01472c0e1126b67e89a19fb3ef49e4020f3d9c69fba

diff --git a/sci-physics/lammps/lammps-20151120.ebuild b/sci-physics/lammps/lammps-20151120.ebuild
new file mode 100644
index 0000000..55f834d
--- /dev/null
+++ b/sci-physics/lammps/lammps-20151120.ebuild
@@ -0,0 +1,213 @@
+# 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_3,3_4} )
+
+inherit eutils flag-o-matic fortran-2 multilib python-r1
+
+convert_month() {
+	local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
+	echo ${months[${1#0}]}
+}
+
+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
+	local packages=( yes-asphere yes-body yes-class2 yes-colloid \
+		yes-coreshell yes-dipole yes-fld yes-granular yes-kspace \
+		yes-manybody yes-mc yes-meam yes-misc \
+		$(usex mpi "yes-user-atc" "") \
+		yes-molecule yes-opt yes-peri yes-poems yes-qeq yes-reax \
+		yes-replica yes-rigid yes-shock yes-snap yes-srd \
+		yes-user-eff yes-user-fep \
+		$(usex mpi "yes-user-lb" "") \
+		yes-user-phonon	yes-user-sph yes-voronoi yes-xtc )
+
+	for p in ${packages[@]}; do
+		lmp_emake -C src ${p}
+	done
+}
+
+lmp_build_packages() {
+	lmp_emake -C lib/meam -j1 -f Makefile.gfortran
+	lmp_emake -C lib/poems -f Makefile.g++
+	lmp_emake -C lib/reax -j1 -f Makefile.gfortran
+	use mpi && lmp_emake -C lib/atc -f Makefile.g++
+}
+
+lmp_clean_packages() {
+	lmp_emake -C lib/meam -f Makefile.gfortran clean
+	lmp_emake -C lib/poems -f Makefile.g++ clean
+	lmp_emake -C lib/reax -f Makefile.gfortran clean
+	use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
+}
+
+src_prepare() {
+	# Fix inconsistent use of SHFLAGS.
+	sed -i \
+		-e 's:voronoi_SYSINC\s\+=.*$: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
+}