sci-physics/lammps: Adding new version 20140925

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

3 files changed, 211 insertions, 9 deletions

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index 47f96afae6ec..c218cbf7e19c 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 1.39 2014/08/30 16:47:10 nimiux Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.40 2014/09/30 02:47:26 nicolasbock Exp $
+
+*lammps-20140925 (30 Sep 2014)
+
+  30 Sep 2014; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20140925.ebuild:
+  sci-physics/lammps: Adding new version 20140925
 
   30 Aug 2014; Chema Alonso <nimiux@gentoo.org> lammps-20140628.ebuild:
   Stable for amd64 wrt bug #519320
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 4a38809d99cb..9e914f78c3c6 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-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
 DIST lammps-4Mar14.tar.gz 58554657 SHA256 963a486c9d0dc798d4986bd8d603d27f27042d5080320b584006c767cf3d787e SHA512 c2c2e2fe60d44ee8676753dac60166a935c3f40a3f89dc322b058090d9193c33e1682296d78add5dfc5f5b3d0796155a025c6855818ca4735960fbf2c8922ca2 WHIRLPOOL 2970c824008baa745d79b4e2f6c8d6d2ca96dbbde2be7df577cd97eef86276cd2573ab91345c64fde84aed5a6e1dc9abc6bbe7a869d5a54197c9e3fe53d19775
@@ -33,16 +34,13 @@ EBUILD lammps-20140711.ebuild 4687 SHA256 88a3a3caa2f795ab670db8baaed9c08f503266
 EBUILD lammps-20140806.ebuild 4687 SHA256 73d662e2a56966e1f8c4f1126f5823e28a87e10a03d189a41a6c1614f24e4a7d SHA512 4afb5a8e54f6be4dc0bb20e4109642ae1ec7c10c63b74064c7f1cee5c13d7060287ddcb06076fe037c8e5f366d12595da80c883fc5677150f5ab34cb85477c3e WHIRLPOOL d3089a683909d8b94f9720278c11afb2f3dc067778bee87a8a84ae5a23284eb5c27f1e58471630cb85baadbd3fed0f2449f841a933fe82b0ae9f2f6bc42f8e62
 EBUILD lammps-20140808.ebuild 4687 SHA256 1b152c7423025ba0204164e7dd7191295f8013f84d99a9f7dfbe3b3811577480 SHA512 ec902f8c2ee356ca01eb2c659896990b65e31ec3af25bda5d7fc1e303fddba5cea8845416c4e938a42ae9eb9a0c2e0864ee085f55f5453c707df14495c87cefd WHIRLPOOL 9ec4aa7d3b1a555d4bfafc57ce8985def79a8ad849620694d6caa9d3acf3deb37e000a3ba615416239c9cf767edf468a3ff70b79dda7018c8dd5e0bca129da1d
 EBUILD lammps-20140815.ebuild 4778 SHA256 d2d3387803fd197e05a6d117c4544d8e51fe206dd60eea9beb33106103d6f2b0 SHA512 af78c852df35410442b226f2d86e1e619c36e2523e29f6675fb2fde26f7bb24a88d8c9bf1fba428a3a049280e946490915690c3663219f0279c8b56fb397801b WHIRLPOOL 2eafa50d48884efbe4edcc3621090e334ea9f4a4d832b113255265902900eff3c8bb34e21836113f3ba5d654fde0ea36350b596b106b7d4d236b4f8a05eded7b
-MISC ChangeLog 6925 SHA256 2430a4a7d90989bccb29190e9b5c0d8ce247e81977a74dfda5d0b80485dd8780 SHA512 6fb9817c903b19f72b090be6313b1e79fc99090d8a48ac707a2bcdbcce76d79690f71c2b14fbd649e8e146b29e76ff884a3a0e43807164ea75cd279b31393629 WHIRLPOOL bf8ac8f126591db4987ad878339df975689d7c7c39c5decd44f41f423d7272415a8fc34b7ea29885ea0894e405656ee2ca99d89e4d2389bbd7a99177efc19566
+EBUILD lammps-20140925.ebuild 4783 SHA256 19d7179a8f26cb4083179a60ba606dd5f2698c9d81db46653a183c1362beb39c SHA512 542d146fe5e20bc77484a247f25dfbbeb1b7c3de19d289af2c65edc320a24ec3dd0fbc062b47e21386d0ba53372dd8efa5616b847a99bf6ba6846634ca505ddd WHIRLPOOL 9e037e4fab154eccc5f9249ad6f83cd7db3db0a368da6dfae15ccebf717bdc0691a36e6a28adb573e97ffdb4f0553039f7d6c1a93b762ae26f8dc286b67260fa
+MISC ChangeLog 7091 SHA256 d8fe97fa4266a6d9ea5f46ecdbc6fa7b9e3c12fd716b467b3589829eab42771a SHA512 4b544755437a5ba2574e79ff4534ee9e0bf2f7e659c113a9bc4d5e63c5558ebdf9fc3cbbeb7949fa1747bde9752e8595a17932093d944edfaa66e0d10f4f4cf7 WHIRLPOOL 30d45bd9705f91fdf915b93381db7f288dca099ff68dcea21689f0cf122d44a2d446ee00cebd7d7791fdedc026828248cb5b4ead923a05359be4a1ac05ac4c52
 MISC metadata.xml 1584 SHA256 4d06db7368b155db1484a6c0792a366b37541260e700248ccf542e5fe28ffbc7 SHA512 b0bbd1fdd37e35ccc0cd4d34bb9afa09910b56a14daa078148aefcce4dc13408c1a5d5a40b865a37bc917764f5b91e266256b9ca83e0f8009859d955b68fe6a8 WHIRLPOOL ff65f1a03910b4fa5758d5537d898c733971e5f339dcd8150bc1596dfcf490b4de2be7f520405a47274e1e9827eddc3d8a1324f2f169d575d1e4584dc01e9787
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diff --git a/sci-physics/lammps/lammps-20140925.ebuild b/sci-physics/lammps/lammps-20140925.ebuild
new file mode 100644
index 000000000000..773681b65f37
--- /dev/null
+++ b/sci-physics/lammps/lammps-20140925.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-20140925.ebuild,v 1.1 2014/09/30 02:47:26 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
+}