sci-physics/lammps: Version bump to 20140212.

This ebuild now builds the library version of lammps. I have also added the
optional reax package.

(Portage version: 2.2.7/cvs/Linux x86_64, signed Manifest commit with key AC91CA52)

3 files changed, 154 insertions, 1 deletions

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index c5ba458b6d5b..9d5b5e54121e 100644
--- a/sci-physics/lammps/ChangeLog
+++ b/sci-physics/lammps/ChangeLog
@@ -1,6 +1,13 @@
 # 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 1.10 2014/02/06 19:54:16 nicolasbock Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.11 2014/02/14 21:09:48 nicolasbock Exp $
+
+*lammps-20140212 (14 Feb 2014)
+
+  14 Feb 2014; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20140212.ebuild,
+  metadata.xml:
+  sci-physics/lammps: Version bump to 20140212.  This ebuild now builds the
+  library version of lammps. I have also added the optional reax package.
 
 *lammps-20140201 (06 Feb 2014)
 
diff --git a/sci-physics/lammps/lammps-20140212.ebuild b/sci-physics/lammps/lammps-20140212.ebuild
new file mode 100644
index 000000000000..46f3399fb666
--- /dev/null
+++ b/sci-physics/lammps/lammps-20140212.ebuild
@@ -0,0 +1,142 @@
+# 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-20140212.ebuild,v 1.1 2014/02/14 21:09:48 nicolasbock Exp $
+
+EAPI=5
+
+FORTRAN_NEEDED="lammps-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}-$((10#${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/${MY_P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE="doc examples gzip lammps-memalign lammps-package-dipole
+	lammps-package-meam lammps-package-reax lammps-package-rigid mpi"
+
+DEPEND="mpi? ( virtual/mpi )"
+RDEPEND="${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') \
+		"$@"
+}
+
+src_prepare() {
+	# Fix inconsistent use of SHFLAGS.
+	sed -i -e 's:$(CCFLAGS):$(CCFLAGS) -fPIC:' src/STUBS/Makefile || die
+	use lammps-package-meam && sed -i -e 's:$(F90FLAGS):$(F90FLAGS) -fPIC:' lib/meam/Makefile.gfortran || die
+	use lammps-package-reax && sed -i -e 's:$(F90FLAGS):$(F90FLAGS) -fPIC:' lib/reax/Makefile.gfortran || die
+}
+
+src_compile() {
+	# Compile stubs for serial version.
+	use mpi || lmp_emake -C src stubs
+
+	# Build optional packages.
+	if use lammps-package-meam; then
+		lmp_emake -C src yes-meam
+		lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+	fi
+	use lammps-package-dipole && emake -C src yes-dipole
+	use lammps-package-rigid && emake -C src yes-rigid
+	if use lammps-package-reax; then
+		emake -C src yes-reax
+		lmp_emake -j1 -C lib/reax -f Makefile.gfortran
+	fi
+
+	# Build static library.
+	lmp_emake -C src makelib
+	lmp_emake -C src -f Makefile.lib serial
+
+	# Build shared library.
+	lmp_emake -C src makeshlib
+	lmp_emake -C src -f Makefile.shlib serial
+
+	# Compile main executable.
+	lmp_emake -C src serial
+}
+
+src_install() {
+	newlib.a "src/liblammps_serial.a" "liblammps.a"
+	newlib.so "src/liblammps_serial.so" "liblammps.so"
+	newbin "src/lmp_serial" "lmp"
+
+	local LAMMPS_POTENTIALS="/usr/share/${PF}/potentials"
+	insinto "${LAMMPS_POTENTIALS}"
+	doins potentials/*
+	echo "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS}" > 99lammps
+	doenvd 99lammps
+
+	if use examples; then
+		local LAMMPS_EXAMPLES="/usr/share/${PF}/examples"
+		insinto "${LAMMPS_EXAMPLES}"
+		doins -r examples/*
+	fi
+
+	dodoc README
+	if use doc; then
+		dodoc doc/Manual.pdf
+		dohtml -r doc/*
+	fi
+
+	einfo "starting with this version, the optional package USE flags have"
+	einfo "changed names. Simply prepend lammps- in front the old ones, i.e."
+	einfo "the dipole package is built with the lammps-package-dipole USE"
+	einfo "flag."
+}
diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml
index 7a1dc9492818..d20d1ba937ac 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -22,6 +22,10 @@
 		<flag name="package-meam">modified EAM potential</flag>
 		<flag name="package-dipole">point dipole particles</flag>
 		<flag name="package-rigid">rigid bodies</flag>
+		<flag name="lammps-package-meam">modified EAM potential</flag>
+		<flag name="lammps-package-dipole">point dipole particles</flag>
+		<flag name="lammps-package-rigid">rigid bodies</flag>
+		<flag name="lammps-package-reax">ReaxFF potential</flag>
 	</use>
 	<herd>sci-physics</herd>
 	<maintainer>