sci-physics/lammps: Adding new version.

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

3 files changed, 218 insertions, 5 deletions

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index 85552faa121b..06792ee48147 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 1.64 2015/02/03 17:21:39 nicolasbock Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.65 2015/02/06 16:28:27 nicolasbock Exp $
+
+*lammps-20150201 (06 Feb 2015)
+
+  06 Feb 2015; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20150201.ebuild:
+  sci-physics/lammps: Adding new version.
 
 *lammps-20150130 (03 Feb 2015)
 
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 884ddb0774c2..9292fc35f0a3 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -9,6 +9,7 @@ DIST lammps-17Dec14.tar.gz 61474385 SHA256 5631dec2c446d47a1781b774ee9a413061561
 DIST lammps-19Dec14.tar.gz 61848823 SHA256 921cc084c7f5c3764548dd282c882aca8320a5e3e3f215fabb92dfd0d67e6d4f SHA512 43cdcdb644a212bee5906686022dae70c996c82c693a0e358b9989415d652894a974c528ed2b750c2ef11fca21d6d6ddc240bcb6c1031503cf1b7bc284a46ac6 WHIRLPOOL cdaa5e785c27fcd5b86d7b3d44e4d2995040cf94864da455aad0101286583cb9924c1b2c69a77bb170b3357c1e74088e359982acef3da50376c9fc5961ddb8e6
 DIST lammps-19Jan15.tar.gz 62756608 SHA256 7f51f735010ce71193d0e4b105fb6bd203f21cc92a830eba1c0392d49d510257 SHA512 9340f6ae01507115f31b8b791ffacd5fc9a174fc4a26178db0023bbb16d233c64498348bacb07597d7088cd17319de17bb440f1e6fde483f8866930f4750c43e WHIRLPOOL 79efcf5902c1c31a82c5e3d0b21f32c5212926f1a69c1ed2d9d37681b719f23d39f4ab972f1263aa0a02a8e2155b1c38be243886cbe39b4e5acc28541682c4af
 DIST lammps-1Feb14.tar.gz 57811478 SHA256 2d01ca4f2c52c18a9a95866f558b3f3857b22662415cb44fa16a5be4dd5bfe44 SHA512 aa84766d19d7f9f753792d6c3a9ba9b37faa671b4ae06ae89be6d3485a064326c79dc351cb784e6a03f5e4e046885a791274a64899ef117dd395e583eac13f3c WHIRLPOOL 4921525762c5842fe7bb96420db26553bf2ea3d91bfda52d2a9fad57f205487fe772c878d83e5b4ae146507e3a90509a4ff0b5628ebfda9a5dde82b8b3a95b3b
+DIST lammps-1Feb15.tar.gz 62801871 SHA256 4bae0a1bb8e56db0e657e5df068fd7caf62117624227d82400e39a5e171280d6 SHA512 85b59dfe5f24d30625171711555cc95587f2944ff6bba1914c223dfd422975319e8725a45b9bd2743fbf2e770d3af7ef26dc4b283c1514c429c67e9cab9d6eeb WHIRLPOOL ed1e5626314540e0ee6df0c537af93e5b81a00ee9994a6ccaa9a9ff852d9eefb34d5d5918faf4f605d95beb5758ec46c27a8aea3345392e85c9eb1198380b2ec
 DIST lammps-20Jan15.tar.gz 62761594 SHA256 3b52023a0fec9fcff7a9cb507c3b7d0ab78f786bccd105d21f53274bfc2ff136 SHA512 2dfbc5f6a96b86c42583562495758db90a279b9dd1fdb214242744e318897f9859692d683f1271cf6bab46584aa1b7e1567b7d88869fb6d3ae703f0d2c9c5675 WHIRLPOOL a8d3cf7867f1e2f92f9c38d9afe99191a1c8c6600e2671ecdfb6e8e7bfa931a246299714b7f72df9c2d006fed4a2bd1a3a8e55670b381ce03d04db141ecd4fa8
 DIST lammps-21Jan15.tar.gz 62794305 SHA256 29b45158acc1103e569e1ff343e2413775c1b4d4b90506fd647051a11c9eb915 SHA512 ed11e5a4470e80c709ae461337f9c15a8a6d5d5a5d4d35b8a51d197f0493826ec6c31bd1da38206c377186fe2693d32e6dcf12ccf1cae9eba3590bab738c2a4c WHIRLPOOL 8a0122f692db767127cbd53af55d8d45d3e7679f6718684f15b632da6806945675a5e86623ac7178f787c38eedcaca4411b10afafa2adae5a991658aefbfe047
 DIST lammps-21Oct14.tar.gz 58596371 SHA256 58ed8d560246a5bf48a681c156113d7746c654cac85e9aa9e10fff6bf38fa99e SHA512 0a10267089292530cc1c9895b0b9e1a2cba403a1b1f7e8ff20dea7a2921739c7d5042bae28bca5f1312b9dc1ab03170b1d5dd9141a3ff7d98507aa0e22d42b3c WHIRLPOOL 711376ca17e4cf6ae6a9a98d386a5970777b9b03dfac60087cd7c10d92a0c6e05996709a253f72936c5e14b465ccec2dedaa1aa6bcb07930be75213700e531f0
@@ -54,12 +55,13 @@ EBUILD lammps-20150119.ebuild 4955 SHA256 2a6a94da7122cdce1d09fe0a11bbecf842b638
 EBUILD lammps-20150120.ebuild 4955 SHA256 5b9475034ec13c839c11fd4d345f6b47d0395ba3e8fcfae1bf395c26a95a989d SHA512 9c28143f553ce72d5cc72a1cd5fb25980691f6f022a8225cbe696f1c54c36b5933a3d6bd7ee82be756b2cd2d38704942799b78fa5ae65c4aea57de6b5ec70224 WHIRLPOOL aae2d5c25304fae7083df04510f6bf28f0ca841ed8f700dcfa43a1e1dbae16301fea5568cca8e03f32cd4a016221c49ad98ed492e4f1ac9786e073ca2ac81835
 EBUILD lammps-20150121.ebuild 4955 SHA256 c27c597213237b7ea7c389ac97ff2deb30858143bbfdba490bc227f0f1951cde SHA512 ab39749b4fd4ad2011fa26b0cb08abf83582745ef8708de4b437ceab93eb0f69af779d712e75ce9ef1b00e3770ccb5355b8b8750f95b9429e673a763b60fcad8 WHIRLPOOL 6ef57865e6a2f4e92b9b4ac26e79b2adc80541293c8d792af7de4da26f3b55f60392850159a914f9e51f142e3b92fdac979cc10ad82c8119b0f4bfc3abc136bf
 EBUILD lammps-20150130.ebuild 4955 SHA256 ce95fb847a1aeb66766c13dcb70267c576b6f0f62452c7f5fda69330e53a261c SHA512 bde6075fa80428b2738fb71eb714878ebe9bb42d8b703038422b522ca3a037fe4f5c169185d0e8c441cfb275d8c9d8c45f0f4e65e44f064be37763b8a18a8a57 WHIRLPOOL a00e1fcdebfb255f1c2583151551ca9839a3d238bd7ab695535f5e04af36b322ff864a4f1a96101a932bfd1ea3522bb605d6fd2506ea7ea05c6bed96a0ad83ce
-MISC ChangeLog 10939 SHA256 7faaee9d60e1e6da008cd90b16b3f6113525dac53c74d722febf272e9d5f3c15 SHA512 5189e23935f38958cb7002e2662f47068c1d68e2280e70c3dae20e7ccb70d0a6b2ae0995cb7d6cf011f3f2852d7c6bd07b5db793483430cf6237ec46e17b19cd WHIRLPOOL cebfc6efc0166012ac478039204a7a8b4254e376d9429985f7e20568e05a0f935f65397aa60d30be5c0074377c528c72372268bce6e22ae5a34c288c14d1d722
+EBUILD lammps-20150201.ebuild 4955 SHA256 793a647b362c150b4cc7b97cc705d301deab548373b42cd1406564ad58bb75aa SHA512 b84d70c83d5710f78a167a221c8152370ae55366a967f0a863f30c13eb81ebdbf6877f256193d4bda209f4e913da0234abf0e98f24844f4e764191f4bdaeffdd WHIRLPOOL 4d7962b2180262f4aef5837f8523c0465528d9eb6bcd0c3a675d1edd6c56e4c5b7624f6d8fbb81cb016077ec8b065cfea611ec9e4140ae27ab0a9952c346c167
+MISC ChangeLog 11092 SHA256 66853185dede170160895e92bf07000b7b85bd9deb0312c4cbd9fa4c164aedef SHA512 992b5950c072e4315e4711655d3a267cd06958dd1daeaa0758ed748a6aa2773f4deaaefb93623f64815da943b6c70f8abdd7c69e1269194afcb6f2c2c5952cbd WHIRLPOOL 8e338a40506aa355a0634c6eaff6a00a9ec2a717e735a8a96c178ada35f7c8a97c879b7567ccac8cd8dcdd6fd22a7c18147185256b50171bc8fb99cd9877e7f4
 MISC metadata.xml 1271 SHA256 2de96e89797d150bffc7933de76da6d8bd24619c475e71286c5fb05637d97f0a SHA512 ce273d9f6f947f976ad008187dce9e5efe62f20a521ac7c0eb23550ef8cdcc2a1e61084e55466c84c77cd8d98eb39cac857057bd82ab9c9537d9cdb1c66d19d1 WHIRLPOOL 8177b79250dc0ad4759c0790111671457a91f9bac4bf21e0bbef3001abb558dfa70dcac45bcfef388c7377c1595854f9729d5881b64d4f699d6664407fc8696c
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diff --git a/sci-physics/lammps/lammps-20150201.ebuild b/sci-physics/lammps/lammps-20150201.ebuild
new file mode 100644
index 000000000000..c7b31a2ac0b9
--- /dev/null
+++ b/sci-physics/lammps/lammps-20150201.ebuild
@@ -0,0 +1,206 @@
+# 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-20150201.ebuild,v 1.1 2015/02/06 16:28:27 nicolasbock Exp $
+
+EAPI=5
+
+inherit eutils flag-o-matic fortran-2 multilib
+
+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/${MY_P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="doc examples gzip lammps-memalign mpi static-libs"
+
+DEPEND="
+	mpi? (
+		virtual/blas
+		virtual/lapack
+		virtual/mpi
+	)
+	sci-libs/voro++
+	"
+RDEPEND="${DEPEND}"
+
+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) $(FCFLAGS):' \
+		tools/Makefile || die
+}
+
+src_compile() {
+	# Prepare compiler flags.
+	append-cxxflags -fPIC -I../../src
+	append-fflags -fPIC
+
+	# Compile stubs for serial version.
+	use mpi || lmp_emake -C src stubs
+
+	# Build packages
+	emake -C src yes-asphere
+	emake -C src yes-body
+	emake -C src yes-class2
+	emake -C src yes-colloid
+	emake -C src yes-dipole
+	emake -C src yes-fld
+	#emake -C src yes-gpu
+	emake -C src yes-granular
+	# Need OpenKIM external dependency.
+	#emake -C src yes-kim
+	# Need Kokkos external dependency.
+	#emake -C src yes-kokkos
+	emake -C src yes-kspace
+	emake -C src yes-manybody
+	emake -C src yes-mc
+	lmp_emake -C src yes-meam
+	lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+	emake -C src yes-misc
+	emake -C src yes-molecule
+	#emake -C src yes-mpiio
+	emake -C src yes-opt
+	emake -C src yes-peri
+	emake -C src yes-poems
+	lmp_emake -C lib/poems -f Makefile.g++
+	emake -C src yes-reax
+	lmp_emake -j1 -C lib/reax -f Makefile.gfortran
+	emake -C src yes-replica
+	emake -C src yes-rigid
+	emake -C src yes-shock
+	emake -C src yes-snap
+	emake -C src yes-srd
+	emake -C src yes-voronoi
+	emake -C src yes-xtc
+
+	emake -C src yes-user-eff
+	emake -C src yes-user-fep
+	use mpi && emake -C src yes-user-lb
+	emake -C src yes-user-phonon
+	emake -C src yes-user-sph
+
+	if use mpi; then
+		emake -C src yes-user-atc
+		lmp_emake -C lib/atc -f Makefile.g++
+	fi
+
+	if use static-libs; then
+		# Build static library.
+		lmp_emake -C src makelib
+		lmp_emake -C src -f Makefile.lib serial
+	fi
+
+	# Build shared library.
+	lmp_emake -C src makeshlib
+	lmp_emake -C src -f Makefile.shlib serial
+
+	# Compile main executable.
+	lmp_emake -C src serial
+
+	# Compile tools.
+	emake -C tools binary2txt chain micelle2d data2xmovie
+}
+
+src_install() {
+	use static-libs && newlib.a src/liblammps_serial.a liblammps.a
+	newlib.so src/liblammps_serial.so liblammps.so.0.0.0
+	dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
+	dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
+	newbin src/lmp_serial lmp
+	dobin tools/binary2txt
+	# Don't forget to add header files of optional packages as they are added
+	# to this ebuild. There may also be .mod files from Fortran based
+	# packages.
+	insinto "/usr/include/${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
+
+	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
+}