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

[Christoph Junghans]

commit:     307e866d964377e434e66d5134dde840daa416c3
Author:     Christoph Junghans <junghans <AT> gentoo <DOT> org>
AuthorDate: Sat Jan 27 03:07:16 2018 +0000
Commit:     Christoph Junghans <junghans <AT> gentoo <DOT> org>
CommitDate: Mon Jan 29 02:58:42 2018 +0000
URL:        https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=307e866d

sci-physics/lammps: version bump

Package-Manager: Portage-2.3.19, Repoman-2.3.6

 sci-physics/lammps/Manifest               |   1 +
 sci-physics/lammps/lammps-20180117.ebuild | 131 ++++++++++++++++++++++++++++++
 2 files changed, 132 insertions(+)

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 4f44c46a59c..66f3eaa1b88 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -18,4 +18,5 @@ DIST lammps-7Dec15.tar.gz 82168656 BLAKE2B c32a2f543ba5c9eaa96486f169228b4748d08
 DIST lammps-8Dec15.tar.gz 90700099 BLAKE2B 04dcc39e9fb47e4033ba41eee7455d503c9c9616a11a2d8881948a2708bdde6c502ef1b7ab912c027c390bb40b927714de3fba91afdced0f26dfc0fa86775ed3 SHA512 0382683a363975bd27cc1722932cd5b8eda9933bc9c676af135d7e4d784acd93cf60b2b47a19dbb9e4a05e5cf2fbf6ccc2c2a914c39e92e87009e23ead2eb497
 DIST lammps-9Dec15.tar.gz 82374079 BLAKE2B 8b5054b59162b98bf98980a8ece344af733ded5befe67404f03ed48c8191dbf640992b978f8fabcfb6936c876bf0e756aee68b4a50542dfc9c28f5d448846717 SHA512 a35ef5b3ee99162b96ce1a6d6cc3b0dc18bab7f693b824fc7ad52a7477234ed45c3081c399155725f1ebc3bd1bed312176f08d3fc807e7099d4b41b8f75fd11c
 DIST lammps-9Jan17.tar.gz 109694893 BLAKE2B dc3af18d4a7db43d22bc4d2ed79366f7f1b73cd5f8951d289ce6ad0a572b14fd8f1bc946382afe9fc60bc46354beb374caf09d195419235e077bf9386259f194 SHA512 ea7c61bc9607ff0e4c0af5c1a668d400841dfc11c6d6aacc6131a48a5a0d11cb6857303626b583d5119e5257b5b338853c5afafcc3870bb30d5743ff5648348c
+DIST lammps-patch_17Jan2018.tar.gz 91721592 BLAKE2B d606a5fd699f3e7aaa777065532f778e96a5b21b88de3fcce69e79c4931fea233ed1ad68f56120865061623c6e33282b9f23f927a7a9820f8f824a241e5cd823 SHA512 533ada073882e9bfc6431db62c4899005983d9efbbb043bcb50b2b0a7af2b11c411bbcc6523b2ffbd5d46531b24573f4b98a07dc757bacbc2f27bb056d7956ff
 DIST lammps-patch_1Sep2017.tar.gz 88751184 BLAKE2B 013ba612c67767c0e11b64f0b726a81c534ceb763ac9eba9a94ef9e02166278c28cb5937162b83f783b80fef6471b0e265e45245cc5594eaa2b27ec2d5f972cf SHA512 01b56484d6e9d03c0cdc2f8100f571d6e0a354b08bda7f22176744f2724e566443514e7d8abb0571d4207709155441644d4c6dbcf17ee2a8dc4f10cb6c3e8ac1

diff --git a/sci-physics/lammps/lammps-20180117.ebuild b/sci-physics/lammps/lammps-20180117.ebuild
new file mode 100644
index 00000000000..1f8951205bb
--- /dev/null
+++ b/sci-physics/lammps/lammps-20180117.ebuild
@@ -0,0 +1,131 @@
+# Copyright 1999-2018 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
+		sci-libs/hdf5[mpi]
+	)
+	python? ( ${PYTHON_DEPS} )
+	sci-libs/voro++
+	virtual/blas
+	virtual/lapack
+	sci-libs/fftw:3.0
+	netcdf? ( sci-libs/netcdf )
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
+	dev-cpp/eigen:3
+	"
+RDEPEND="${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
+		-DLAMMPS_XDR=ON #630444
+		-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
+		for d in examples bench; do
+			local LAMMPS_EXAMPLES="/usr/share/${PN}/${d}"
+			insinto "${LAMMPS_EXAMPLES}"
+			doins -r "${S}"/../${d}/*
+		done
+	fi
+}