[gentoo-commits] proj/sci:master commit in: sci-physics/lammps/

["Nicolas Bock" <nicolasbock@gmail.com>]

commit:     9c9f63650c60fe29306477afb94ac5b66b808e90
Author:     Nicolas Bock <nicolasbock <AT> gmail <DOT> com>
AuthorDate: Wed Jul  3 15:25:50 2013 +0000
Commit:     Nicolas Bock <nicolasbock <AT> gmail <DOT> com>
CommitDate: Wed Jul  3 15:25:50 2013 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=9c9f6365

Version bump to 1-Jul-2013.

Package-Manager: portage-2.2.0_alpha186

---
 sci-physics/lammps/ChangeLog              |   9 +++
 sci-physics/lammps/lammps-20130701.ebuild | 105 ++++++++++++++++++++++++++++++
 sci-physics/lammps/metadata.xml           |  31 +++++++++
 3 files changed, 145 insertions(+)

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
new file mode 100644
index 0000000..2f4ea9e
--- /dev/null
+++ b/sci-physics/lammps/ChangeLog
@@ -0,0 +1,9 @@
+# ChangeLog for sci-physics/lammps
+# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*lammps-20130701 (03 Jul 2013)
+
+  03 Jul 2013; Nicolas Bock <nicolasbock@gmail.com> +lammps-20130701.ebuild,
+  +metadata.xml:
+  Version bump to 1-Jul-2013.

diff --git a/sci-physics/lammps/lammps-20130701.ebuild b/sci-physics/lammps/lammps-20130701.ebuild
new file mode 100644
index 0000000..4793d83
--- /dev/null
+++ b/sci-physics/lammps/lammps-20130701.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 0000000..1acfbc7
--- /dev/null
+++ b/sci-physics/lammps/metadata.xml
@@ -0,0 +1,31 @@
+<?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>
+