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

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

commit:     ab7389777b4e30ec86e051225ee8dcb0ab7f550c
Author:     Nicolas Bock <nicolasbock <AT> gmail <DOT> com>
AuthorDate: Tue Jul  9 20:53:56 2013 +0000
Commit:     Nicolas Bock <nicolasbock <AT> gmail <DOT> com>
CommitDate: Tue Jul  9 20:53:56 2013 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=ab738977

Added current version: sci-physics/lammps-20130708.

* Fixed bug in lammps to gentoo version string conversion. In bash arithmetic
  operations, a string literal with a leading "0" is interpreted in base 8.
* Added potentials, which were not installed in previous versions.
* Moved examples from /usr/share/doc/${PF} to /usr/share/lammps-${PF}.

Package-Manager: portage-2.2.0_alpha187

---
 sci-physics/lammps/ChangeLog              |   9 +++
 sci-physics/lammps/lammps-20130708.ebuild | 115 ++++++++++++++++++++++++++++++
 2 files changed, 124 insertions(+)

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index 2f4ea9e..66e3d00 100644
--- a/sci-physics/lammps/ChangeLog
+++ b/sci-physics/lammps/ChangeLog
@@ -2,6 +2,15 @@
 # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*lammps-20130708 (09 Jul 2013)
+
+  09 Jul 2013; Nicolas Bock <nicolasbock@gmail.com> +lammps-20130708.ebuild:
+  Added current version: sci-physics/lammps-20130708.  * Fixed bug in lammps to
+  gentoo version string conversion. In bash arithmetic   operations, a string
+  literal with a leading "0" is interpreted in base 8. * Added potentials, which
+  were not installed in previous versions. * Moved examples from
+  /usr/share/doc/${PF} to /usr/share/lammps-${PF}.
+
 *lammps-20130701 (03 Jul 2013)
 
   03 Jul 2013; Nicolas Bock <nicolasbock@gmail.com> +lammps-20130701.ebuild,

diff --git a/sci-physics/lammps/lammps-20130708.ebuild b/sci-physics/lammps/lammps-20130708.ebuild
new file mode 100644
index 0000000..6a4a817
--- /dev/null
+++ b/sci-physics/lammps/lammps-20130708.ebuild
@@ -0,0 +1,115 @@
+# 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}-$((10#${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/${MY_P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE="doc examples gzip lammps-memalign mpi package-dipole package-meam package-rigid"
+
+DEPEND="mpi? ( virtual/mpi )"
+RDEPEND="${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') \
+ 		"$@"
+}
+
+src_compile() {
+	# Compile stubs for serial version.
+	use mpi || lmp_emake -C src stubs
+
+	# Build optional packages.
+	if use package-meam; then
+		lmp_emake -C src yes-meam
+		lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+	fi
+	use package-dipole && emake -C src yes-dipole
+	use package-rigid && emake -C src yes-rigid
+
+	# Compile.
+	lmp_emake -C src serial
+}
+
+src_install() {
+	newbin "src/lmp_serial" "lmp"
+
+	local LAMMPS_POTENTIALS="/usr/share/${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"
+		elog "The examples can be found in ${LAMMPS_EXAMPLES}"
+		insinto "${LAMMPS_EXAMPLES}"
+		doins -r examples/*
+	fi
+
+	dodoc README
+	if use doc; then
+		dodoc doc/Manual.pdf
+		dohtml -r doc/*
+	fi
+}