initial import from sci overlay

(Portage version: 2.2.0_alpha185/cvs/Linux x86_64, signed Manifest commit with key C2000586)

4 files changed, 148 insertions, 0 deletions

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
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+# ChangeLog for sci-physics/lammps
+# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.1 2013/06/26 23:53:11 ottxor Exp $
+
+*lammps-20130526 (26 Jun 2013)
+
+  26 Jun 2013; Christoph Junghans <ottxor@gentoo.org> +lammps-20130526.ebuild,
+  +metadata.xml:
+  initial import from sci overlay
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
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index 000000000000..e5654b327355
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+++ b/sci-physics/lammps/Manifest
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+DIST lammps-26May13.tar.gz 46937785 SHA256 c3568846ac818857e9cb131f16a7298becd4bc26237a8c4423fb403fbf54d6c0 SHA512 71424d8a422424105a95c63bcdbdafca68f97beb0f7e4a4d8ac4df927191ea3003a73c94c19047953d278151bc6d59120cae49fa11b81e2ab23c719dbc26ca01 WHIRLPOOL b150311fef0d55ea4c046d9138512344ba4add646a712cf86ec1569302e7d96d1d166f67b2b6f452d4a0573b501bd3f25d1f4fb175d2daa261530a843da19d05
+EBUILD lammps-20130526.ebuild 2127 SHA256 a6f9624626076abdd9c061c6c384e41795276bdc8a7048b4b15a838d156bfcd8 SHA512 46896acbe8dffc9121fa1a6a7cb0591c52ade4ec592424d3bec7345976248e4d5c05131702270564ed80860aec9ddc31d7d5abdc0f690b40d9a46bfe18f2d6a4 WHIRLPOOL fcc046c23c12baf05b4bfd115e783f5adfbe9a4e787cad2ea7f49fe659ce139ade4e580def5591669bf4e89dca627393a84851780edd1b6067fa65723dd3e817
+MISC metadata.xml 1270 SHA256 47201b2a97ef17ce0e1a926841741e3d8e6f31b603bb5d6d4a435cf219ffbd25 SHA512 67ecfc6aa96c02dba47387c7d6952528b2d661dcee62e02c91d4675ec27da609697111a9847d516e4f11ec8ca6e621bec2120f7491b2f3adde8d6d3e7ec0ef03 WHIRLPOOL 8f544729cf6b75cb27d581ba50ed0207b6ca3ed272f4a234345543c68deb6334378be250266a04043dafb4f3ed2959697d2b6d9789b42e697fab7092eccb6c2f
diff --git a/sci-physics/lammps/lammps-20130526.ebuild b/sci-physics/lammps/lammps-20130526.ebuild
new file mode 100644
index 000000000000..4793d83055a1
--- /dev/null
+++ b/sci-physics/lammps/lammps-20130526.ebuild
@@ -0,0 +1,105 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20130526.ebuild,v 1.1 2013/06/26 23:53:11 ottxor Exp $
+
+EAPI=5
+
+FORTRAN_NEEDED="package-meam"
+
+inherit eutils fortran-2
+
+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}-$((${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/${MY_P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE="doc examples gzip lammps-memalign mpi package-dipole package-meam package-rigid"
+
+DEPEND="mpi? ( virtual/mpi )"
+RDEPEND="${DEPEND}"
+
+S="${WORKDIR}/${MY_P}"
+
+lmp_emake() {
+	local LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
+	LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN' '')"
+
+	# Note: 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') \
+ 		"$@"
+}
+
+src_compile() {
+	# Compile stubs for serial version.
+	use mpi || lmp_emake -C src stubs
+
+	# Build optional packages.
+	if use package-meam; then
+		lmp_emake -C src yes-meam
+		lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+	fi
+	use package-dipole && emake -C src yes-dipole
+	use package-rigid && emake -C src yes-rigid
+
+	# Compile.
+	lmp_emake -C src serial
+}
+
+src_install() {
+	newbin "src/lmp_serial" "lmp"
+	if use examples; then
+		insinto "/usr/share/doc/${PF}"
+		doins -r examples
+	fi
+	dodoc README
+	if use doc; then
+		dodoc doc/Manual.pdf
+		dohtml -r doc/*
+	fi
+}
diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml
new file mode 100644
index 000000000000..1acfbc73e30b
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+++ b/sci-physics/lammps/metadata.xml
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+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+	<longdescription lang="en">
+		LAMMPS is a classical molecular dynamics code, and an acronym for
+		Large-scale Atomic/Molecular Massively Parallel Simulator.
+
+		LAMMPS has potentials for soft materials (biomolecules, polymers) and
+		solid-state materials (metals, semiconductors) and coarse-grained or
+		mesoscopic systems. It can be used to model atoms or, more generically,
+		as a parallel particle simulator at the atomic, meso, or continuum
+		scale.
+
+		LAMMPS runs on single processors or in parallel using message-passing
+		techniques and a spatial-decomposition of the simulation domain. The
+		code is designed to be easy to modify or extend with new functionality. 
+	</longdescription>
+	<use>
+		<flag name="lammps-memalign">Enables the use of the posix_memalign()
+			call instead of malloc() when large chunks or memory are allocated
+			by LAMMPS</flag>
+		<flag name="package-meam">modified EAM potential</flag>
+		<flag name="package-dipole">point dipole particles</flag>
+		<flag name="package-rigid">rigid bodies</flag>
+	</use>
+	<herd>sci-physics</herd>
+	<maintainer>
+		<email>nicolasbock@gmail.com</email>
+	</maintainer>
+</pkgmetadata>
+