sci-physics/lammps: Added new version.

2 files changed, 116 insertions, 10 deletions

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index b3dff3ed5656..eb5ea64a4178 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -1,20 +1,12 @@
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 DIST lammps-16Dec13.tar.gz 57769723 SHA256 178fa012ddb7f6b476fa5a951da04e8929bd383c4a5d8ca09c510f73a5644432 SHA512 672c7575f96c2ef03813d161c27757b17282b58f3dea466ae7297394a6519962fe72c8b4a501c193dc41398c7e49f8b1bd1059e8f4ed31600fcc813d88f3aa12 WHIRLPOOL 0976b1a2b49f09b39c2c45f4373291a5da91b0b206d691579f3324c427f4931bd358941fffe890194490ad20b1805ef69be58342b75af33c1cb935942fdf4b0f
 DIST lammps-17Dec13.tar.gz 57780188 SHA256 857b577b857b12144823249ba010b4d58029bc8616c1e4a9203fe9be3b551eda SHA512 f8a715e876f68429e9ddbb7ad67f9b9c128e3c6639436ff97f3d37b36eff3e3a51ec3ce8cafb11f526afd43ae30989f783a742393a72e698653f1e47843183bc WHIRLPOOL 5a4478e457a382031ca98cdbed32bfaeb2f37cffc5c1494f46cfbda2f04381ead09c124e0b2b2972b5ef4442bb9e88c5035e72f038833034cf1fe0f826db4bab
 DIST lammps-1Dec13.tar.gz 57750078 SHA256 44ef69f31f2066fec31a6b7c9511395c21ead00030d3a5e00efa7eb27e6314d9 SHA512 1c5b0f5e9e2e09243f6ec3ac045021f8506626f8311082fb57314246f25f7ea6bd90dacd3d89db6561d5f0039f6476fd1d9e6d09c57c1bcc63be53ac519aec07 WHIRLPOOL ea3796dbca79f97eb7f9fc5f72972a882357108792f7bb96a8a5e7f3f1614917b452e129143b4e12964e51aeaa80dde6e414ec3f4a89220a3d36d012a829f2d7
 DIST lammps-22Jan14.tar.gz 57835694 SHA256 207facd4b2721523dc9b79d4b09b3a5d1760272d234fb2dd3ae0b2b512aebfd8 SHA512 416c35415341b77b958a9df1dd4ccffcb25e437a4516f18f1eaae47a43ce99be5dc63cfc7c160d5c7cd3b923f8136dcde254d35e25abab4bb399b71cb64065ee WHIRLPOOL 7a3a099bcd66a6bfd6dbc19b280eb20c8b53c63fd8df5a2f8d3202a38d55cccffbd04c51e79dc8b0360e6d323fa7f7bc82cdc61d286bfb848521b477a0b7072a
+DIST lammps-29Jan14.tar.gz 57869284 SHA256 37f139d14cc1033f3ce646e33b4f9c86c2aa8b29f015b324183e83727502507d SHA512 451b2293513dbfbfa0bc84e3fe62f0df9a7c0f6c78118044be178c401268eb378d41340f9f8fa45861984766f8b87656e48cc241d462d7bb0556a3e7c634638c WHIRLPOOL 1524a16c63b0de830375ecdc7b3cf88f6ae93614febd675234b2ee1a596cc302f30fdf64d97c59fff9dc06612030bf1d52b59a079dc29c36ea4ef4c55ded75e4
 EBUILD lammps-20131201.ebuild 2474 SHA256 925f71e93c35ec790934a90fd62bd7cbc593b4a8eb0c7e760d4200ff4d180112 SHA512 0c446476fb6f9a01e8f6483da2e3ba505406b806603f353905d577bfecbe3a7ed927efd9f6ba40391c47691ebe0a14fa818b65bbf6b4b0c29c694ab6d228f979 WHIRLPOOL 7309933f4f9ddbb55cb1931b2777db04fef22aad50f8029099c2f5b4fd083e1958fbb36353aa3b068d590adb40624821e98fdc4f4dbfc30d484c4e12c54f43ca
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+EBUILD lammps-20140129.ebuild 2474 SHA256 94a81baba6198d54abe16f846b388520548831a0a0b0341681e7a0923fcd9df6 SHA512 62c953d4fb698f7c4d346da06769619de1851010ad51eb628188402e1d6761197ab104bb73eaf64e721765999775ffe495ad14ab8b456e2023c5e322a8a7dcff WHIRLPOOL e739866b637522c94e7a71f9503aa42c03f8130deac64d56fa24ea1268b4d0f7797cb726562a8c6c82050fb50e008f7bfdac83dc399c2b074d10c826d2ab001e
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diff --git a/sci-physics/lammps/lammps-20140129.ebuild b/sci-physics/lammps/lammps-20140129.ebuild
new file mode 100644
index 000000000000..518c0e74643c
--- /dev/null
+++ b/sci-physics/lammps/lammps-20140129.ebuild
@@ -0,0 +1,114 @@
+# 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-20140129.ebuild,v 1.1 2014/01/27 18:20:39 nicolasbock 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/${PF}/examples"
+		insinto "${LAMMPS_EXAMPLES}"
+		doins -r examples/*
+	fi
+
+	dodoc README
+	if use doc; then
+		dodoc doc/Manual.pdf
+		dohtml -r doc/*
+	fi
+}