sci-physics/lammps: version bump

Package-Manager: Portage-2.3.6, Repoman-2.3.1

3 files changed, 128 insertions, 0 deletions

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 2fe4a664c635..c3d809fdbd2b 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -18,3 +18,4 @@ DIST lammps-7Dec15.tar.gz 82168656 SHA256 7fa1bb1089437c0f38f8c6920286e2f8424e64
 DIST lammps-8Dec15.tar.gz 90700099 SHA256 1782a856dcba1696e6e921d891f259e525de750d7cf39ce9457a1992ee4db91f SHA512 0382683a363975bd27cc1722932cd5b8eda9933bc9c676af135d7e4d784acd93cf60b2b47a19dbb9e4a05e5cf2fbf6ccc2c2a914c39e92e87009e23ead2eb497 WHIRLPOOL dca88d8d55e96c20702856b2074d631ef8f6a0f6209672e612778209ad188c800a673e09605033851349b400241b1f7c8e5e05bad49519838abfe5fe44467c43
 DIST lammps-9Dec15.tar.gz 82374079 SHA256 36f918174826a80f54e65779ec939e185e81c71f747cb1524e43c58b1869491a SHA512 a35ef5b3ee99162b96ce1a6d6cc3b0dc18bab7f693b824fc7ad52a7477234ed45c3081c399155725f1ebc3bd1bed312176f08d3fc807e7099d4b41b8f75fd11c WHIRLPOOL 045d817e6a2c74fa2f4a5eb337328d6d9183fcedca44a1e608c59bd83fd4086763ff4d6ebed3715ba23cbde04f1233ef3e4a8e3e964ff3af3744c70580b51d0b
 DIST lammps-9Jan17.tar.gz 109694893 SHA256 bd3695886e43c5670293efc08ce02c5cd2332d6feb57b4023a6e7b7371a90395 SHA512 ea7c61bc9607ff0e4c0af5c1a668d400841dfc11c6d6aacc6131a48a5a0d11cb6857303626b583d5119e5257b5b338853c5afafcc3870bb30d5743ff5648348c WHIRLPOOL 4678b60f0966102dfb988e289493a94aa2639ad7a1725c981fdb3be15dc7a0c22a81d6d3fe4371188cb82fab25fb4aa4ac7f8c0e9ed1eb2f8983b27f6349fa37
+DIST lammps-patch_1Sep2017.tar.gz 88751184 SHA256 bb05b59c57609be5efb1d70ba3d04c337e92c75fc7eff767921611c5df14bf0e SHA512 01b56484d6e9d03c0cdc2f8100f571d6e0a354b08bda7f22176744f2724e566443514e7d8abb0571d4207709155441644d4c6dbcf17ee2a8dc4f10cb6c3e8ac1 WHIRLPOOL b4ccae0152c56850dbe50492f4fd545b15ab0418856a3d3c34cf500055463b696952dc38cd3aef194257cbd7166c2c52493bedccc6627d1bd715d8a4b2700910
diff --git a/sci-physics/lammps/lammps-20170901.ebuild b/sci-physics/lammps/lammps-20170901.ebuild
new file mode 100644
index 000000000000..e6d3fe0bd866
--- /dev/null
+++ b/sci-physics/lammps/lammps-20170901.ebuild
@@ -0,0 +1,126 @@
+# Copyright 1999-2017 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=6
+
+PYTHON_COMPAT=( python{2_7,3_4,3_5,3_6} )
+
+inherit cmake-utils fortran-2 python-r1
+
+convert_month() {
+	local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
+	echo ${months[${1#0}]}
+}
+
+MY_PV="patch_$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:0:4}"
+MY_P="${PN}-${MY_PV}"
+
+DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
+HOMEPAGE="http://lammps.sandia.gov/"
+SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="cuda examples gzip lammps-memalign mpi netcdf python test"
+
+DEPEND="
+	app-arch/gzip
+	media-libs/libpng:0
+	sys-libs/zlib
+	mpi? (
+		virtual/mpi
+	)
+	python? ( ${PYTHON_DEPS} )
+	sci-libs/voro++
+	virtual/blas
+	virtual/lapack
+	netcdf? ( sci-libs/netcdf )
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+	dev-cpp/eigen:3
+	"
+RDEPEND="${DEPEND}"
+
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
+
+S="${WORKDIR}/${MY_P}/cmake"
+
+src_configure() {
+	local mycmakeargs=(
+	    -DBUILD_SHARED_LIBS=ON
+		-DENABLE_MPI=$(usex mpi)
+		-DENABLE_GPU=$(usex cuda)
+		-DENABLE_TESTING=$(usex test)
+		-DENABLE_ASPHERE=ON
+		-DENABLE_BODY=ON
+		-DENABLE_CLASS2=ON
+		-DENABLE_COLLOID=ON
+		-DENABLE_COMPRESS=ON
+		-DENABLE_CORESHELL=ON
+		-DENABLE_DIPOLE=ON
+		-DENABLE_GRANULAR=ON
+		-DENABLE_KSPACE=ON
+		-DFFT=FFTW3
+		-DENABLE_MANYBODY=ON
+		-DENABLE_MC=ON
+		-DENABLE_MEAM=ON
+		-DENABLE_MISC=ON
+		-DENABLE_MOLECULE=ON
+		-DENABLE_PERI=ON
+		-DENABLE_QEQ=ON
+		-DENABLE_REAX=ON
+		-DENABLE_REPLICA=ON
+		-DENABLE_RIGID=ON
+		-DENABLE_SHOCK=ON
+		-DENABLE_SNAP=ON
+		-DENABLE_SRD=ON
+		-DENABLE_PYTHON=ON
+		-DENABLE_MPIIO=$(usex mpi)
+		-DENABLE_VORONOI=ON
+		-DENABLE_USER-ATC=ON
+		-DENABLE_USER-AWPMD=ON
+		-DENABLE_USER-CGDNA=ON
+		-DENABLE_USER-CGSDK=ON
+		-DENABLE_USER-COLVARS=ON
+		-DENABLE_USER-DIFFRACTION=ON
+		-DENABLE_USER-DPD=ON
+		-DENABLE_USER-DRUDE=ON
+		-DENABLE_USER-EFF=ON
+		-DENABLE_USER-FEP=ON
+		-DENABLE_USER-H5MD=$(usex mpi)
+		-DENABLE_USER-LB=$(usex mpi)
+		-DENABLE_USER-MANIFOLD=ON
+		-DENABLE_USER-MEAMC=ON
+		-DENABLE_USER-MGPT=ON
+		-DENABLE_USER-MISC=ON
+		-DENABLE_USER-MOLFILE=ON
+		-DENABLE_USER-NETCDF=$(usex netcdf)
+		-DENABLE_USER-PHONON=ON
+		-DENABLE_USER-QTB=ON
+		-DENABLE_USER-REAXC=ON
+		-DENABLE_USER-SMD=ON
+		-DENABLE_USER-SMTBQ=ON
+		-DENABLE_USER-SPH=ON
+		-DENABLE_USER-TALLY=ON
+	)
+	cmake-utils_src_configure
+}
+
+src_install() {
+	cmake-utils_src_install
+
+	local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
+	insinto "/${LAMMPS_POTENTIALS}"
+	doins "${S}"/../potentials/*
+	echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
+	doenvd 99lammps
+
+	# Install python script.
+	use python && python_foreach_impl python_domodule "${S}"/../python/lammps.py
+
+	if use examples; then
+		local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
+		insinto "${LAMMPS_EXAMPLES}"
+		doins -r "${S}"/../examples/*
+	fi
+}
diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml
index 99078c97a434..8f2d53d1312a 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -19,6 +19,7 @@
     <flag name="lammps-memalign">Enables the use of the posix_memalign()
 			call instead of malloc() when large chunks or memory are allocated
 			by LAMMPS. Aliengnment is on 16 byte boundaries.</flag>
+    <flag name="cuda">Enable cuda non-bonded kernels</flag>
   </use>
   <maintainer type="person">
     <email>nicolasbock@gentoo.org</email>