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 c6cc7ee2ead0..5991809b2bad 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 1.60 2015/01/20 14:02:54 nicolasbock Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.61 2015/01/22 16:46:18 nicolasbock Exp $
+
+*lammps-20150121 (22 Jan 2015)
+
+  22 Jan 2015; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20150121.ebuild:
+  sci-physics/lammps: Adding new version.
 
 *lammps-20150120 (20 Jan 2015)
 
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 7bf482d1ef13..a15f6357cb9c 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -10,6 +10,7 @@ DIST lammps-19Dec14.tar.gz 61848823 SHA256 921cc084c7f5c3764548dd282c882aca8320a
 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-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
 DIST lammps-22Dec14.tar.gz 61849416 SHA256 5af96596829fe5cd0a4b8663a98578de02df7f4b792ac8ead0ffd4055b6504b0 SHA512 2924320d6dd0eb3770dd5475d5df9876238c3f087e20d871d3ab2ff2fb778423b49873d8a37c0281872d3c4224839563b62de8551dbad94613542081dc721bc4 WHIRLPOOL 5959e13346edd49aa4d05f51c9c3eaf0dc476eacb25e64aa46436540e37d298695db11bd9536bbbddbac63bdf9994c463a06510dfe3232585147665d14ddff3e
 DIST lammps-23Nov14.tar.gz 59427460 SHA256 1b106ac3d679f1441dbba6fedd71e3740142a2845eb55b368e903b23c25801eb SHA512 5745576d64cde0a1fe42c3d79f36d708d46eae88ee6ab34601291845d4cce073460d4b68f617b32bfd099406fcbff31e7c25e6825b5efa9f08d051b23742714e WHIRLPOOL 20ed10717fa0590367dc6a01ddc63a48202376ca452d6235c49e617e127bbef456dc00cff960567ff90b5a0e32993a38ce6c0a218e516bbdcdf923050e2b5fd6
@@ -50,12 +51,13 @@ EBUILD lammps-20150106.ebuild 4955 SHA256 81a24c50829270565506bcc75e7ba48887a70c
 EBUILD lammps-20150110.ebuild 4955 SHA256 bb11a28949f4be32bda40fbf81f9fd07db6411dfbbf289f82a0a5f90ba141cae SHA512 c1fc3ad467f8c41e8f6ace1d13a9bfb2d6e67c711ab3c803bfa2a013384d73d53ad355463ddf4903b472cdb68c752618b32b29c5c46b3583e8d619ef831f2a54 WHIRLPOOL 4c812dca412c022574cb68502a94f46690af971840aacd37674518367dcc827ba6c6855152b985bb829007d451895b0ee33276288f429c2db0f065efe4c7c457
 EBUILD lammps-20150119.ebuild 4955 SHA256 2a6a94da7122cdce1d09fe0a11bbecf842b6380984b68b9b8a09c0f47c4ecb99 SHA512 91b83e8afb518b6993c8f8433b71f911278eb64b22e49450e429c647c848b5462a18faea1f7ec74a9a85dc9d7776c3c29ceb58c886fbb4d2578d581a6f2315cd WHIRLPOOL 1dcaee70cc17ef54dc07cc70212202c8ba2b29d2b1e603f574ed58b8cff510453d08d08d6c5f6bac07039e7757d8b4da7636600d5da15464ce60da8f49bd4452
 EBUILD lammps-20150120.ebuild 4955 SHA256 5b9475034ec13c839c11fd4d345f6b47d0395ba3e8fcfae1bf395c26a95a989d SHA512 9c28143f553ce72d5cc72a1cd5fb25980691f6f022a8225cbe696f1c54c36b5933a3d6bd7ee82be756b2cd2d38704942799b78fa5ae65c4aea57de6b5ec70224 WHIRLPOOL aae2d5c25304fae7083df04510f6bf28f0ca841ed8f700dcfa43a1e1dbae16301fea5568cca8e03f32cd4a016221c49ad98ed492e4f1ac9786e073ca2ac81835
-MISC ChangeLog 10415 SHA256 7a27078bdd32358640c083c9152de86a1ab704c0e7cba4dea32256e0f1f8795b SHA512 a5bfe1100114a31e6a9c0ea5d4f4a0a586b810e57549aad4f7aa0bf131bac03aebfbdfab10e6c7e5e0f6a069b92e2fbbece8ffef9118dfab42c302f08c9e130e WHIRLPOOL 439ecc4ddb0082efc5d651edef0b7202dd78cc27da672471ba017349c5a75f7e6871d6f0af5e8753513a2438579d31d9ae97d6bfbea751de3fb538c238693253
+EBUILD lammps-20150121.ebuild 4955 SHA256 c27c597213237b7ea7c389ac97ff2deb30858143bbfdba490bc227f0f1951cde SHA512 ab39749b4fd4ad2011fa26b0cb08abf83582745ef8708de4b437ceab93eb0f69af779d712e75ce9ef1b00e3770ccb5355b8b8750f95b9429e673a763b60fcad8 WHIRLPOOL 6ef57865e6a2f4e92b9b4ac26e79b2adc80541293c8d792af7de4da26f3b55f60392850159a914f9e51f142e3b92fdac979cc10ad82c8119b0f4bfc3abc136bf
+MISC ChangeLog 10568 SHA256 4e76a8c4d0ea8696174bb277fe274e868841eac746f09af9bfd7cd84252830c4 SHA512 cf4a3ec6a2b3db4b42f04908fef7d44cb8b2624a93a042c6da25c30aafcf81675ea600e0e37dd867c6e38abfab3e936195a6ae905c77b8c9c1a2da63b1d06f21 WHIRLPOOL 434b3af0ec3b9721bd5313d185bf45610654f20bd2810e168d90dd7114d7f45d0a55bc8e6d436d2c80a02d041d3b0c09e6ac694a3822cb21910121c8ec421a3d
 MISC metadata.xml 1271 SHA256 2de96e89797d150bffc7933de76da6d8bd24619c475e71286c5fb05637d97f0a SHA512 ce273d9f6f947f976ad008187dce9e5efe62f20a521ac7c0eb23550ef8cdcc2a1e61084e55466c84c77cd8d98eb39cac857057bd82ab9c9537d9cdb1c66d19d1 WHIRLPOOL 8177b79250dc0ad4759c0790111671457a91f9bac4bf21e0bbef3001abb558dfa70dcac45bcfef388c7377c1595854f9729d5881b64d4f699d6664407fc8696c
 -----BEGIN PGP SIGNATURE-----
 Version: GnuPG v2
 
-iEYEAREIAAYFAlS+YBUACgkQf15tZKyRylKAxACg7pzVHa8HQ4miuomp9y7+rjgx
-OeUAoJL6Rx7xwFBC4Fu8Zzg4UkkQgDnC
-=tPA1
+iEYEAREIAAYFAlTBKWIACgkQf15tZKyRylLhIACeMPkfltn+Youj14hMKVnoC/J6
+Q2AAoKlYYK1OJzDRdEOn0G6R0+lRUz0X
+=GzjU
 -----END PGP SIGNATURE-----
diff --git a/sci-physics/lammps/lammps-20150121.ebuild b/sci-physics/lammps/lammps-20150121.ebuild
new file mode 100644
index 000000000000..bb61342aa912
--- /dev/null
+++ b/sci-physics/lammps/lammps-20150121.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-20150121.ebuild,v 1.1 2015/01/22 16:46:18 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
+}