sci-physics/lammps: Added new version, 20141021

Package-Manager: portage-2.2.8-r2/cvs/Linux x86_64
Manifest-Sign-Key: 0xAC91CA52

3 files changed, 211 insertions, 5 deletions

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index d416723a0a4a..00d9bc32bd32 100644
--- a/sci-physics/lammps/ChangeLog
+++ b/sci-physics/lammps/ChangeLog
@@ -1,6 +1,11 @@
 # ChangeLog for sci-physics/lammps
 # Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.42 2014/10/24 16:41:25 nicolasbock Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.43 2014/10/24 21:04:00 nicolasbock Exp $
+
+*lammps-20141021 (24 Oct 2014)
+
+  24 Oct 2014; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20141021.ebuild:
+  sci-physics/lammps: Added new version, 20141021
 
 *lammps-20140905 (24 Oct 2014)
 
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index e01f6cb37f72..9736f6d379eb 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -11,6 +11,7 @@ DIST lammps-14Mar14.tar.gz 58562398 SHA256 679378e2cb2b44a93be671ee7c0f14f297c59
 DIST lammps-15Aug14.tar.gz 65114807 SHA256 de4ad0c90c43c234fb5c4efa179122acdecb5dba6834ec6e42fa7a237ae767c0 SHA512 af61d517ae707ce53f670ec924bb8a55b6e1c2ed67c5343e84696116c2f9d0f716ac5841618600b466462b68fb24e0129e41febbeddd87c68d7672547de3fa9e WHIRLPOOL 0658cdcda382693278b1dc029a59e5fbdda0c4bae43183799486c8c1d85989e509ed7eee9574a862d2fbcb7f533cb718a5f08a23dd4371c41c96296dd7ecc586
 DIST lammps-1Feb14.tar.gz 57811478 SHA256 2d01ca4f2c52c18a9a95866f558b3f3857b22662415cb44fa16a5be4dd5bfe44 SHA512 aa84766d19d7f9f753792d6c3a9ba9b37faa671b4ae06ae89be6d3485a064326c79dc351cb784e6a03f5e4e046885a791274a64899ef117dd395e583eac13f3c WHIRLPOOL 4921525762c5842fe7bb96420db26553bf2ea3d91bfda52d2a9fad57f205487fe772c878d83e5b4ae146507e3a90509a4ff0b5628ebfda9a5dde82b8b3a95b3b
 DIST lammps-20Mar14.tar.gz 58582788 SHA256 cb2fce0cfb0066833bfe2ff5d9a3b55e83bf171b794abadd8eb755f14d05e302 SHA512 bbb5d92bfd8357137f8b85a4fe459c1fe0c8fbd84d3d4267b2109e56673c651e37b92b672762a91c9b535115810fbd542a9d8c4288e45328e23e4b5001258549 WHIRLPOOL b9600147aac14d8b0ad5437f70da042acc0895e116cbd819bc3031c26b7a8f2de34298d6ef8b49a169c475799537c3e7604f9b9788bb2f65f271dc46c56a7c7b
+DIST lammps-21Oct14.tar.gz 58596371 SHA256 58ed8d560246a5bf48a681c156113d7746c654cac85e9aa9e10fff6bf38fa99e SHA512 0a10267089292530cc1c9895b0b9e1a2cba403a1b1f7e8ff20dea7a2921739c7d5042bae28bca5f1312b9dc1ab03170b1d5dd9141a3ff7d98507aa0e22d42b3c WHIRLPOOL 711376ca17e4cf6ae6a9a98d386a5970777b9b03dfac60087cd7c10d92a0c6e05996709a253f72936c5e14b465ccec2dedaa1aa6bcb07930be75213700e531f0
 DIST lammps-25Sep14.tar.gz 65394390 SHA256 bb1fecc9f66f2cd2ca235058edaff135250a5468d945572d4f21744fa6b88df8 SHA512 b23ecc8cd5c33f19ea5cc0227f627b785f68fa1df9419276ae1a94dd9eb758ab8505e5413a59549e4923205231f5aa539d18626343d3d1e726b401654a6bd4be WHIRLPOOL 0b382266f5096e70410971174ed3bdf1b18d0d858d18f5997dea8a66d9f3de069f630d0802f27b2ab1ca20fbe8ea0fe529362d169cb0cca823869fba3a73357f
 DIST lammps-26Feb14.tar.gz 58551714 SHA256 3dd65b7396d7e30570c6070518cb78d235273acda180f65a939aa6c95c7c1412 SHA512 d8ea6ae308691cd5452265db213146fcac39a0c4139f248575e5eea394ea0c2079936a46636fcea38dcb7d68c9457f58c477fa2ee04264df628ec94a1c3c8182 WHIRLPOOL 68b40a8ddc15bac55b6295d07ef91b63755ec75707aa77d6a8654ff0ab42ad3c862884861cddc8b1cece9fe54aa153b71e9e474368455921e8c39b2d5129f94d
 DIST lammps-28Jun14.tar.gz 64598325 SHA256 3dc8f415f076c5b1563e25c06ddf360a7234c0b3428c561764a13618f80fb233 SHA512 568a00249dd88d0ad94714d2b388855376d020a34b546f9f54142b761e95515c1fce44bbbc9db2538a5a9b8335b8ac9e2905b875e954da18831087a3021df0e2 WHIRLPOOL 9d283de197c6e7216c60ed3f34bcd0a55baab925ab4d025717f1bee8a7e8b668c67bf008a9a9a807361c8f5ade36e362afdf7ac9ef6c3ed6d856389591483354
@@ -37,12 +38,13 @@ EBUILD lammps-20140808.ebuild 4687 SHA256 1b152c7423025ba0204164e7dd7191295f8013
 EBUILD lammps-20140815.ebuild 4778 SHA256 d2d3387803fd197e05a6d117c4544d8e51fe206dd60eea9beb33106103d6f2b0 SHA512 af78c852df35410442b226f2d86e1e619c36e2523e29f6675fb2fde26f7bb24a88d8c9bf1fba428a3a049280e946490915690c3663219f0279c8b56fb397801b WHIRLPOOL 2eafa50d48884efbe4edcc3621090e334ea9f4a4d832b113255265902900eff3c8bb34e21836113f3ba5d654fde0ea36350b596b106b7d4d236b4f8a05eded7b
 EBUILD lammps-20140905.ebuild 4783 SHA256 ed835ef15e69a980d8d4d6cd0d66ce99c94c22c7ac118297c93e1eff78c6da03 SHA512 1cf76c67df78229adc9663c264bb943c1d590cb914bd0dd01184832e8b4cb2acadeeec28226dee1898f8dd41199abf55108a2092a83443a181da398dc96cdad0 WHIRLPOOL 35f297d276b052baa5ec9a03a944eeb070eb416564be779ea44fd40dcad92ea78493a1e3909f7ee74e4156afa2c399758ea905c727d700055dabef661b6cee7d
 EBUILD lammps-20140925.ebuild 4783 SHA256 19d7179a8f26cb4083179a60ba606dd5f2698c9d81db46653a183c1362beb39c SHA512 542d146fe5e20bc77484a247f25dfbbeb1b7c3de19d289af2c65edc320a24ec3dd0fbc062b47e21386d0ba53372dd8efa5616b847a99bf6ba6846634ca505ddd WHIRLPOOL 9e037e4fab154eccc5f9249ad6f83cd7db3db0a368da6dfae15ccebf717bdc0691a36e6a28adb573e97ffdb4f0553039f7d6c1a93b762ae26f8dc286b67260fa
-MISC ChangeLog 7359 SHA256 6b1f5d1ecc516ee0d467527fd8c6061df66ecb73bd477ce344345dc2a05bd1be SHA512 bbe9f443c1a764e03af3f70098cb476384e83be9c6c482e54d4b81f1e545c6d12a6995983c2e733d89b878abd13c3eeb1b673a0f9def6863baacbeac5fdea34d WHIRLPOOL e76577053929aeac48031f24a64821321ecb2330a36e2dd989df4b0112cd3b560713b82ff02ff9b9944b542907a00d34d8041d47852e58765d292eb6ed3f998b
+EBUILD lammps-20141021.ebuild 4783 SHA256 204a6d23edb40f52f363536b109d6d7f097a35e273ae73028ee05cf3cdd86e7f SHA512 d8f9d45f226e4b8912966e80b26a278bec3a7efa3c7b3fdeb7b08e8413e45f8b900312956a9f86535bb7633abbd3137e9a52008555caad6692ec818803a9fd17 WHIRLPOOL db1dec825edc138282f1f276065c3fa6221b3938b6d38b52e92f0489422fa6d97f77ecffa12fed2708f9e6cea4c2c0a5c439ddcd731a137c9533e9f9dad39533
+MISC ChangeLog 7520 SHA256 afb32b74f553ab19b88cc97f9911f5d4e561d247bbaa7516a00e8d2844816cf2 SHA512 c6915373e6da7ca5ad9a9e6f99be0b66ce9e99ebb5c7da7557e2a967df271a4c48cfc1576c7a11324f016238cd50954d709bef8ef59d9f2ea1d118960143e825 WHIRLPOOL a23562a16a06d7efe60e64de9c0610d34d0ccd7b6a4e56d6089597abf10272650c1ec744a4d9da8dbd34726eb86b2a12b7f2428cc1e55271a097444f767cf817
 MISC metadata.xml 1584 SHA256 4d06db7368b155db1484a6c0792a366b37541260e700248ccf542e5fe28ffbc7 SHA512 b0bbd1fdd37e35ccc0cd4d34bb9afa09910b56a14daa078148aefcce4dc13408c1a5d5a40b865a37bc917764f5b91e266256b9ca83e0f8009859d955b68fe6a8 WHIRLPOOL ff65f1a03910b4fa5758d5537d898c733971e5f339dcd8150bc1596dfcf490b4de2be7f520405a47274e1e9827eddc3d8a1324f2f169d575d1e4584dc01e9787
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diff --git a/sci-physics/lammps/lammps-20141021.ebuild b/sci-physics/lammps/lammps-20141021.ebuild
new file mode 100644
index 000000000000..8389bf6514f5
--- /dev/null
+++ b/sci-physics/lammps/lammps-20141021.ebuild
@@ -0,0 +1,199 @@
+# Copyright 1999-2014 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20141021.ebuild,v 1.1 2014/10/24 21:04:00 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\+=.*$:voronoi_SYSPATH =:' \
+		src/VORONOI/Makefile.lammps || die
+
+	# Fix missing .so name.
+	sed -i \
+		-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
+		src/MAKE/Makefile.serial || die
+
+	# Fix makefile in tools.
+	sed -i \
+		-e 's:g++:$(CXX) $(CXXFLAGS):' \
+		-e 's:gcc:$(CC) $(CCFLAGS):' \
+		-e 's:ifort:$(FC) $(FCFLAGS):' \
+		tools/Makefile || die
+}
+
+src_compile() {
+	# Prepare compiler flags.
+	append-cxxflags -fPIC -I../../src
+	append-fflags -fPIC
+
+	# Compile stubs for serial version.
+	use mpi || lmp_emake -C src stubs
+
+	# Build packages
+	emake -C src yes-asphere
+	emake -C src yes-body
+	emake -C src yes-class2
+	emake -C src yes-colloid
+	emake -C src yes-dipole
+	emake -C src yes-fld
+	#emake -C src yes-gpu
+	emake -C src yes-granular
+	# Need OpenKIM external dependency.
+	#emake -C src yes-kim
+	# Need Kokkos external dependency.
+	#emake -C src yes-kokkos
+	emake -C src yes-kspace
+	emake -C src yes-manybody
+	emake -C src yes-mc
+	lmp_emake -C src yes-meam
+	lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+	emake -C src yes-misc
+	emake -C src yes-molecule
+	#emake -C src yes-mpiio
+	emake -C src yes-opt
+	emake -C src yes-peri
+	emake -C src yes-poems
+	lmp_emake -C lib/poems -f Makefile.g++
+	emake -C src yes-reax
+	lmp_emake -j1 -C lib/reax -f Makefile.gfortran
+	emake -C src yes-replica
+	emake -C src yes-rigid
+	emake -C src yes-shock
+	emake -C src yes-srd
+	emake -C src yes-voronoi
+	emake -C src yes-xtc
+
+	if use mpi; then
+		emake -C src yes-user-atc
+		lmp_emake -C lib/atc -f Makefile.g++
+	fi
+
+	if use static-libs; then
+		# Build static library.
+		lmp_emake -C src makelib
+		lmp_emake -C src -f Makefile.lib serial
+	fi
+
+	# Build shared library.
+	lmp_emake -C src makeshlib
+	lmp_emake -C src -f Makefile.shlib serial
+
+	# Compile main executable.
+	lmp_emake -C src serial
+
+	# Compile tools.
+	emake -C tools binary2txt chain micelle2d data2xmovie
+}
+
+src_install() {
+	use static-libs && newlib.a src/liblammps_serial.a liblammps.a
+	newlib.so src/liblammps_serial.so liblammps.so.0.0.0
+	dosym liblammps.so.0.0.0 /usr/$(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
+}