sci-physics/lammps-20141021-r1: Added more optional modules in build.

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

3 files changed, 214 insertions, 2 deletions

diff --git a/sci-physics/lammps/ChangeLog b/sci-physics/lammps/ChangeLog
index d4e9ea521f23..c41e25c8229c 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 1.45 2014/10/25 01:54:09 patrick Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/ChangeLog,v 1.46 2014/10/28 16:28:46 nicolasbock Exp $
+
+*lammps-20141021-r1 (28 Oct 2014)
+
+  28 Oct 2014; Nicolas Bock <nicolasbock@gentoo.org> +lammps-20141021-r1.ebuild:
+  sci-physics/lammps-20141021-r1: Added more optional modules in build.
 
   25 Oct 2014; Patrick Lauer <patrick@gentoo.org> metadata.xml:
   Remove unneeded useflags from metadata.xml
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 4412d299aa77..d4bbe13d73c2 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -27,6 +27,7 @@ EBUILD lammps-20140808.ebuild 4687 SHA256 1b152c7423025ba0204164e7dd7191295f8013
 EBUILD lammps-20140815.ebuild 4778 SHA256 d2d3387803fd197e05a6d117c4544d8e51fe206dd60eea9beb33106103d6f2b0 SHA512 af78c852df35410442b226f2d86e1e619c36e2523e29f6675fb2fde26f7bb24a88d8c9bf1fba428a3a049280e946490915690c3663219f0279c8b56fb397801b WHIRLPOOL 2eafa50d48884efbe4edcc3621090e334ea9f4a4d832b113255265902900eff3c8bb34e21836113f3ba5d654fde0ea36350b596b106b7d4d236b4f8a05eded7b
 EBUILD lammps-20140905.ebuild 4783 SHA256 ed835ef15e69a980d8d4d6cd0d66ce99c94c22c7ac118297c93e1eff78c6da03 SHA512 1cf76c67df78229adc9663c264bb943c1d590cb914bd0dd01184832e8b4cb2acadeeec28226dee1898f8dd41199abf55108a2092a83443a181da398dc96cdad0 WHIRLPOOL 35f297d276b052baa5ec9a03a944eeb070eb416564be779ea44fd40dcad92ea78493a1e3909f7ee74e4156afa2c399758ea905c727d700055dabef661b6cee7d
 EBUILD lammps-20140925.ebuild 4783 SHA256 19d7179a8f26cb4083179a60ba606dd5f2698c9d81db46653a183c1362beb39c SHA512 542d146fe5e20bc77484a247f25dfbbeb1b7c3de19d289af2c65edc320a24ec3dd0fbc062b47e21386d0ba53372dd8efa5616b847a99bf6ba6846634ca505ddd WHIRLPOOL 9e037e4fab154eccc5f9249ad6f83cd7db3db0a368da6dfae15ccebf717bdc0691a36e6a28adb573e97ffdb4f0553039f7d6c1a93b762ae26f8dc286b67260fa
+EBUILD lammps-20141021-r1.ebuild 4958 SHA256 d5db171128c1fbac9b0b6066b3c67a225374d7e78d1d1783672b88552dd4cd6d SHA512 cd35c33df090d340bfb757fae182d380e796affb915067d2f1c913661de296dfcff5c243afaaee2f95f33ce614c736807824e2040f02d49b6a39deec1583ddfb WHIRLPOOL ac3688f205b0d9d6fdabaae489af9387e2bc765f0a2a40c991ef9594ef1b3a8fde8cf9e01af9daf42ebba3b5b8a667b25c4da5bc8bfa5304f3698b5759243551
 EBUILD lammps-20141021.ebuild 4783 SHA256 204a6d23edb40f52f363536b109d6d7f097a35e273ae73028ee05cf3cdd86e7f SHA512 d8f9d45f226e4b8912966e80b26a278bec3a7efa3c7b3fdeb7b08e8413e45f8b900312956a9f86535bb7633abbd3137e9a52008555caad6692ec818803a9fd17 WHIRLPOOL db1dec825edc138282f1f276065c3fa6221b3938b6d38b52e92f0489422fa6d97f77ecffa12fed2708f9e6cea4c2c0a5c439ddcd731a137c9533e9f9dad39533
-MISC ChangeLog 7860 SHA256 b5717292f40dde137f89bf7de02bc838ecfce506510e9ea8ede87f5363c9211e SHA512 62de2d5f6cca250047d0cbebff932a220330c2910d0ad816afeed5ead7688f072de6d4af68319c7bdb18f124a206c0a54e78c02b12db18edce321759e8a1f5e8 WHIRLPOOL 8bfdfc32fdacc627d035c025e17e3cada98c13da915e907430e079427f6ad6cc0b12ddd6b4442613de156e0455454ed26f35dd169f82f9e78e11ec5177771216
+MISC ChangeLog 8053 SHA256 7c368b8db76e89f47ed545997fe2572f630b975e0b729b200391f10d7d1d1d5f SHA512 270d2cbdfbcee5c71f5fcb33ff2fa11664a70b010045093ced93e76028028079bf62328a8afbe7a1a47fac3b1addfc7f5763c57f30a0255877f1484767d283a8 WHIRLPOOL 159661a14b9fc86ace8fffb35976e5f24244c20fe1ed09e1dde1a243a9bbf511b88892c77ad8d555f6758220fc6f8480966614a911735bc249b1fd4bcdc804e2
 MISC metadata.xml 1337 SHA256 c49d3c9030c88c7cd0b079b4ffe0c8b1251de0c334da7a7059f7fbc68a4ac9b1 SHA512 a5f7e2193663f88104c258f9bdd8e7ab581c1584bad57aea14dab7499fac076db6db26299cad8f273d1fabb7fcf22c1c25461b8cb6f229e489b6bce8195a3782 WHIRLPOOL 2b47343be9bffc283319c0bc96b5a481ad99391bbb8771a9431ac38bb7f1d210470f96d96a4b430251cfb6b424801cbcf5fac0ba04f4a7824323e27e2926842d
diff --git a/sci-physics/lammps/lammps-20141021-r1.ebuild b/sci-physics/lammps/lammps-20141021-r1.ebuild
new file mode 100644
index 000000000000..70112ecbdb6f
--- /dev/null
+++ b/sci-physics/lammps/lammps-20141021-r1.ebuild
@@ -0,0 +1,206 @@
+# 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-20141021-r1.ebuild,v 1.1 2014/10/28 16:28:46 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) $(FCFLAGS):' \
+		tools/Makefile || die
+}
+
+src_compile() {
+	# Prepare compiler flags.
+	append-cxxflags -fPIC -I../../src
+	append-fflags -fPIC
+
+	# Compile stubs for serial version.
+	use mpi || lmp_emake -C src stubs
+
+	# Build packages
+	emake -C src yes-asphere
+	emake -C src yes-body
+	emake -C src yes-class2
+	emake -C src yes-colloid
+	emake -C src yes-dipole
+	emake -C src yes-fld
+	#emake -C src yes-gpu
+	emake -C src yes-granular
+	# Need OpenKIM external dependency.
+	#emake -C src yes-kim
+	# Need Kokkos external dependency.
+	#emake -C src yes-kokkos
+	emake -C src yes-kspace
+	emake -C src yes-manybody
+	emake -C src yes-mc
+	lmp_emake -C src yes-meam
+	lmp_emake -j1 -C lib/meam -f Makefile.gfortran
+	emake -C src yes-misc
+	emake -C src yes-molecule
+	#emake -C src yes-mpiio
+	emake -C src yes-opt
+	emake -C src yes-peri
+	emake -C src yes-poems
+	lmp_emake -C lib/poems -f Makefile.g++
+	emake -C src yes-reax
+	lmp_emake -j1 -C lib/reax -f Makefile.gfortran
+	emake -C src yes-replica
+	emake -C src yes-rigid
+	emake -C src yes-shock
+	emake -C src yes-snap
+	emake -C src yes-srd
+	emake -C src yes-voronoi
+	emake -C src yes-xtc
+
+	emake -C src yes-user-eff
+	emake -C src yes-user-fep
+	use mpi && emake -C src yes-user-lb
+	emake -C src yes-user-phonon
+	emake -C src yes-user-sph
+
+	if use mpi; then
+		emake -C src yes-user-atc
+		lmp_emake -C lib/atc -f Makefile.g++
+	fi
+
+	if use static-libs; then
+		# Build static library.
+		lmp_emake -C src makelib
+		lmp_emake -C src -f Makefile.lib serial
+	fi
+
+	# Build shared library.
+	lmp_emake -C src makeshlib
+	lmp_emake -C src -f Makefile.shlib serial
+
+	# Compile main executable.
+	lmp_emake -C src serial
+
+	# Compile tools.
+	emake -C tools binary2txt chain micelle2d data2xmovie
+}
+
+src_install() {
+	use static-libs && newlib.a src/liblammps_serial.a liblammps.a
+	newlib.so src/liblammps_serial.so liblammps.so.0.0.0
+	dosym liblammps.so.0.0.0 /usr/$(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
+}