sci-physics/lammps: Adding new version.

Package-Manager: portage-2.2.14/cvs/Linux x86_64
Manifest-Sign-Key: 0xAC91CA52

3 files changed, 238 insertions, 9 deletions

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index 06fb48df915a..8b7f3d5ffb2d 100644
--- 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 1.88 2015/04/11 04:52:50 nicolasbock Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.89 2015/04/11 18:32:24 nicolasbock Exp $
+
+*lammps-20150328 (11 Apr 2015)
+
+  11 Apr 2015; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20150328.ebuild:
+  sci-physics/lammps: Adding new version.
 
 *lammps-20150325 (11 Apr 2015)
 
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index e6c90593f8d7..cfbe1213058c 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -14,6 +14,7 @@ DIST lammps-1Feb15.tar.gz 62801871 SHA256 4bae0a1bb8e56db0e657e5df068fd7caf62117
 DIST lammps-24Feb15.tar.gz 63487709 SHA256 f8a42d4fcd3c3b6591898cddee2fae6f29ecfd11bf688b2ae81896360181bdef SHA512 42777481fd6551fc14010c256bcd5665a42b52e79026860eca89724edb50df9e4af6566553e51954cf0c9099e4cc9c982e07cb4a99ec31e07fdb225ee5e7e219 WHIRLPOOL 140566ede55929e528c91da1903bda7667028183bf1d4294c441f98877675af206d66fa476167469f5e1f83aee969635a53c6a56d7eac3eb6d646cf5400d6472
 DIST lammps-25Mar15.tar.gz 63800289 SHA256 c39575a93b136108b54c08ebb888a3b32f6d2ae060514c43c7bf7d042415d06f SHA512 2bacc1a1010b008d16354af999bf2bc4dbd225dbaa8f078eeeb7898d19b41bd563c2ecc9a4bdc30d04c9d336aee28d35ae53d30ac20af7127579872f8c272b8e WHIRLPOOL 05aa0fb15236381c2dd3a4216d7f5c54f5b01e55a6c7b57f8ea8ddface3fbb7c707aed6723d9c603b4937b105f68305a2cae25458dd48a5266dbda86d7edabbb
 DIST lammps-28Jun14.tar.gz 64598325 SHA256 3dc8f415f076c5b1563e25c06ddf360a7234c0b3428c561764a13618f80fb233 SHA512 568a00249dd88d0ad94714d2b388855376d020a34b546f9f54142b761e95515c1fce44bbbc9db2538a5a9b8335b8ac9e2905b875e954da18831087a3021df0e2 WHIRLPOOL 9d283de197c6e7216c60ed3f34bcd0a55baab925ab4d025717f1bee8a7e8b668c67bf008a9a9a807361c8f5ade36e362afdf7ac9ef6c3ed6d856389591483354
+DIST lammps-28Mar15.tar.gz 63832997 SHA256 c965d1bb5d48857d4892b33bcec677d3c01f87f9be2032785b31a2a85e86528c SHA512 fdfeba6fcddc691a7c2dc285a37129a5875d03ddd3dec168de806b4d6e22886a83ac64da589a41ae1eb5296fd266e37f7a89c9e4957a1da2c866c556f6e564f6 WHIRLPOOL 8f9e58cdec95c61e4787be1eb83fe748caea16030233c361990471f9224df0cc6e69512984a926d97f2d462a9eacf60376b19e84a2ac0079f6c5794caf089eba
 DIST lammps-2Feb15.tar.gz 62843740 SHA256 34a385dde4e6c4436feaad9d188401a1616ba4fc41b4ff802a2af7cdc66a33ec SHA512 b8fc645ced67571857f89793113fe98eab5c9d44990de4ca9bd46ad3c88e1041986f1f71bc0cd9d5a917a27ba44ebee2e8f3eb0c68df7f9d4f11a2bb73b3d748 WHIRLPOOL ecfaa4f26b55597553b20e38824c1628a071508edb123813c57cc8c0660505a3aaa9012aab6adabdb7be0a7a180284430f773086669b020c226125848cd8aadf
 DIST lammps-30Oct14.tar.gz 59386701 SHA256 b99522370cb2ea3e55c63f401b2bafb0c98f6b28b9af76fb8339e9bd4a3ae205 SHA512 9b9952ec098c17abd9af085d546869a60ba421a380abcd0be3c425e3c1495394417bfee8d8097c99f54131e286a325d736e766e1ae7239bf45ca44c737611c2c WHIRLPOOL b8ad0078b883455cd7e8f06c0ad8f43eefe7d1c158af58baa42ad179154f09f68077d8fb31c22abccedf06daa344e4abb7f3edcc16d9e69e9d2c458f4fda1085
 DIST lammps-3Feb15.tar.gz 62848209 SHA256 1520038071774fbe984d74e00d2e86ba778c65c28a99098dc5513230ef6c553f SHA512 4cdac7624e2fadf12a2db23f8f52eb4c31cf61b19e0ec53d9885ce24cb8fbfb9030dc66a468b99434aac569fa16b26010707956326ae7eaf91181cbcf7291134 WHIRLPOOL ff2843ac51359ecd3beb57fc60e98a3735901e489af32b8a6835e463878b26fd1c956ae9e90926d73730d60f103967b1d6517156e04dcfdc2d8b01775a0745a4
@@ -41,16 +42,17 @@ EBUILD lammps-20150312.ebuild 5082 SHA256 ecb723ccda7e15bb6eaccf1dec08e94efb363c
 EBUILD lammps-20150314.ebuild 5082 SHA256 938cbfeab4bb3e6bd198df79eb358e3e52992d3e5ff8c348deb446ef1f414e51 SHA512 fe8183f44a1f4790a77bc4e1692b943841166d3161018d2987103ca61229237c97e0d04bbf1ed728d19883736257e20e3b08daa1af147d17378b0100a1fe049c WHIRLPOOL 6fddbe1bf5b3f4e649d1edee3097cc2d9a907a787700b29ed23549c34aa4a27bd4dd99eeebc7a22d3f42d933f161e95f7affdae7d4674b3b5a544463322ba04c
 EBUILD lammps-20150318.ebuild 5232 SHA256 1acae503e112f81106dd3dd1f34444ce16df2d5f3be82bb51b6a191f77b180d6 SHA512 ed671dca82ef845981134e9ae901474b97cb9746a5250de0a122d4d10eb5048ff46b55028acd1c3c638ac389a26d280c64ee6f7d5c6257cfa913839c403a7ad1 WHIRLPOOL 896a4c719303ed4b7013838ff2218fdd8cdd5af9c3b07d44f6d8616061ccab86cecd753c3c6b332a27c4cba2607a1d935b7e4a8add20e066e717f1f09b81bd82
 EBUILD lammps-20150325.ebuild 5521 SHA256 503e9f3ec4f532b4eff9a0b6f2866ee603dd96cff49283fe168aa351dd9e86bf SHA512 bb235f0b1c503a9c8017b874b43adecb0b722be2b3f566238ebc7e0e8982c211ffa52c7436e8f56de28357e86692812fbae8f4306ce30745676e81fce8da052b WHIRLPOOL 1d2347b66cb42b612f0d76d8f44b9f1a85c9cf9bcc69a3259414ce786c93216cf07a419902125eb5af9820d161c1a3f49cec3be21886cb97655f577556b13563
-MISC ChangeLog 15101 SHA256 a1e8ce7adfaa7a173e2d87d4c38aff309ca4352af81d9dfcf8b34615c81ba50d SHA512 5fade29b60e6954ab8d6177348eb0f997fd20b1bf31308e7b8c9651924b25a2ec82bb4bf4e96cab6b6fc5345b6ef0c171ec6b195004d3bec3688b09d87953661 WHIRLPOOL ad87d78886199a4aae1942dfb596102da85d7bd12fe217535e9821c2c0feafe4ae5af60420f6b2bd2df1682aabd928d2b6efc4b5e81201bfc6771c7c82e5fdbe
+EBUILD lammps-20150328.ebuild 5521 SHA256 2d9f2bc4a92b0e4feac0841e4f399287d6a9214672f8384fde3bb1e7067f5bba SHA512 655d3e7ba357e2a6f7dabf4be788fdc9ac08f0c60fe45583c66354bf2ce94473ffbe177c48a27cae000c757c65f46b8bf06285f047cf3a1a40f42d83bd0cc186 WHIRLPOOL 3b3fcbb70fb18e779ff2befc512504b898fcafd8f03570fef47fc5023b223906da2cc658a8eb631951b51f4418aaa74c074e139150212c78e08c15bb11dd9eaf
+MISC ChangeLog 15254 SHA256 df0bac54340ad57e10221c35ceb78f1cc1a58c191ab019c7d3a236ad781364c3 SHA512 bb36c1636d4b540c27a65d7d490e4cdbf9da8e012394a048da7360b46f10baa917abf12daafc6a8f3b6c001f5f74d5bbcdb1f805859042197ed74c7af71d3172 WHIRLPOOL 43f3d972ee4f0fed854e720b2111e274c8cefab129eba967f0aacc58eaa7e55cd012b0cccaa7d956926f4ad456f3dfb0a0057895dde1fc635e9288b30c036abd
 MISC metadata.xml 1104 SHA256 cd019e3b907b935374e9818167b4a9c406d938cf132b6656a7aed15fb8070d4c SHA512 9fa9919de32eb24c720fecbb449112b997e331b4ecb37aba8cdfcf90bc832e00ff8deef570f8eb92341f8c82b90787d65befa9ebeacb904abb467b8f3e1c5054 WHIRLPOOL 88fbd760afe74c12310ed3417e8c6d242b282bc78fee612b1c0c1dd1532ec9253f7b5134a9fb8f463f9fe469ce1d5fada43b97b348c221c84869907cfc0dd37e
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diff --git a/sci-physics/lammps/lammps-20150328.ebuild b/sci-physics/lammps/lammps-20150328.ebuild
new file mode 100644
index 000000000000..9f6c5b79fc14
--- /dev/null
+++ b/sci-physics/lammps/lammps-20150328.ebuild
@@ -0,0 +1,222 @@
+# 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-20150328.ebuild,v 1.1 2015/04/11 18:32:24 nicolasbock Exp $
+
+EAPI=5
+
+PYTHON_COMPAT=( python2_7 )
+
+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
+	)
+	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)" '')"\
+		"$@"
+}
+
+src_prepare() {
+	# Fix inconsistent use of SHFLAGS.
+	sed -i \
+		-e 's:voronoi_SYSINC\s\+=.*$: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) $(FCFLAGS):' \
+		tools/Makefile || die
+
+	# Add a python shebang.
+	epatch "${FILESDIR}/python-shebang.patch"
+}
+
+src_compile() {
+	# Prepare compiler flags.
+	append-cxxflags -fPIC -I../../src
+	append-fflags -fPIC
+
+	# Compile stubs for serial version.
+	use mpi || lmp_emake -C src mpi-stubs
+
+	# Build packages
+	emake -C src yes-asphere
+	emake -C src yes-body
+	emake -C src yes-class2
+	emake -C src yes-colloid
+	emake -C src yes-coreshell
+	emake -C src yes-dipole
+	emake -C src yes-fld
+	#emake -C src yes-gpu
+	emake -C src yes-granular
+	# Need OpenKIM external dependency.
+	#emake -C src yes-kim
+	# Need Kokkos external dependency.
+	#emake -C src yes-kokkos
+	emake -C src yes-kspace
+	emake -C src yes-manybody
+	emake -C src yes-mc
+	lmp_emake -C src yes-meam
+	lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+	emake -C src yes-misc
+	emake -C src yes-molecule
+	#emake -C src yes-mpiio
+	emake -C src yes-opt
+	emake -C src yes-peri
+	emake -C src yes-poems
+	lmp_emake -C lib/poems -f Makefile.g++
+	emake -C src yes-qeq
+	emake -C src yes-reax
+	lmp_emake -j1 -C lib/reax -f Makefile.gfortran
+	emake -C src yes-replica
+	emake -C src yes-rigid
+	emake -C src yes-shock
+	emake -C src yes-snap
+	emake -C src yes-srd
+	emake -C src yes-voronoi
+	emake -C src yes-xtc
+
+	if use mpi; then
+		emake -C src yes-user-atc
+		lmp_emake -C lib/atc -f Makefile.g++
+	fi
+	emake -C src yes-user-eff
+	emake -C src yes-user-fep
+	use mpi && emake -C src yes-user-lb
+	emake -C src yes-user-phonon
+	emake -C src yes-user-sph
+
+	if use static-libs; then
+		# Build static library.
+		lmp_emake -C src mode=lib serial
+	fi
+
+	# Build 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.
+	lmp_emake -C src mode=shexe serial
+
+	# Compile tools.
+	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}${LAMMPS_POTENTIALS}" > 99lammps
+	doenvd 99lammps
+
+	# Install python script.
+	use python && python_foreach_impl python_doscript python/lammps.py
+
+	if use examples; then
+		local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
+		insinto "${LAMMPS_EXAMPLES}"
+		doins -r examples/*
+	fi
+
+	dodoc README
+	if use doc; then
+		dodoc doc/Manual.pdf
+		dohtml -r doc/*
+	fi
+}