gentoo resync : 20.11.2017

3 files changed, 146 insertions, 14 deletions

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 1a67d736b790..86c534857108 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -46,7 +46,8 @@ EBUILD lammps-20160407.ebuild 6121 SHA256 32f4f2f393736d48c77615483b424a40519b77
 EBUILD lammps-20160730.ebuild 6059 SHA256 1c192f1359dd0787503c6c53663fff46536db64ff9c79b5f646cf5b6840b6718 SHA512 8fa9070d11b0fae9b164b61981b1fa932d94e2b057e5fd8f528f46eb43d583b6194028f6d2d151211cfc8703c70d5d159a318479ed67111265065dceafd4d420 WHIRLPOOL a0a0f27b530dadfe8e7b30273a49cba3e37602491c4cae5165a7a3b67d5fbaca90dd0f3789312999a9e9f0d5a0d0a4d01dd6170cb95662594530d10146d1b178
 EBUILD lammps-20170109.ebuild 6065 SHA256 eb3fae5034409a59d3759c443d513726dd95146fad53b85ec85133fd1f5aa00c SHA512 378c5492381ee3cd2b13fb1f916cf29998177a375aa53e882730e9e1bbd356b8b61eef016a5d8bb6aecdf6f67fd3a037a9e10c0bca19d91667365088a79412f9 WHIRLPOOL d9ba9f27163e2b17b850bad46d07bc7dad2a23aef6db7d63712de92890a4d2a5d0f778eb4ed4b10dfde5d06c1466bdd09dd8109c360949d12c77f45f81a83323
 EBUILD lammps-20170706.ebuild 6029 SHA256 0484ac0c7c7dcf419bc115945d0ae79204dfeaec3597344af44e6b36e02e75bc SHA512 1d2ec7049133298285399a61a7be362bd76f003dbe237a7c60e634b8a88ddd38829c05fef1f8da9bd38278051d807c72239317cffd36c87fa7e1d39845132049 WHIRLPOOL 3e7a77c4c3811f0e7092689e51b46ae2a12465a802e84e4934ea1ca3fd47b2f25cd9df5997f997d8a9d3d36282b4a8b417cec35afaf8edee4f179167f5aadd1f
+EBUILD lammps-20170901-r1.ebuild 3040 SHA256 36382fa5f8f9517b1577e21f11e5df294a23690ee597393be9d8b2c1bddd1061 SHA512 33e4171aade9ae9da8f9e050aa675faed0ed77989e5862995e0a18df52fff1b416343cc2209a09b48f3d0d37ec935fd5ae1e5a966667010383b7f1a04697a8df WHIRLPOOL e92c735c42646096b764333bb29adee4f398249d601acbc37c87d58d8f458a30600104461b564fbddbb89f3fa27447de91eeb44328410980afaab7c9ab68856f
 EBUILD lammps-20170901.ebuild 3008 SHA256 5a1fa3a904952c9ea3df1a50839bd3119f3127a542d3f13273a7c4df538a75ec SHA512 766c140ce1e0889ec3b88c65047cec54668058ca53f0e3dc61312cedb716beeb402328632dcab4c32aaaeca8af7f733d03cec60fe9a0f342d1f0ae0eb50d6ad4 WHIRLPOOL 0c61c6b8d690ca07c8e3e3be28f445b60f6eb898457f6b125f6c0f8e219e20503fa4292b376ac66334ab8ae7ce52eb276304538a29f6f3202e117c19aa625030
 MISC ChangeLog 10890 SHA256 a7c40f457801d7f49ed871c9f788c61609336b8b8332d07d7af3ae0afbce500b SHA512 5882f8d6252dae73677c60894cb5fa8a7d71b7b68d8f74685f05c7cd0c3a08755e40dd737205a2b5c6cc04dcada0b0d4f12ad1b51cff2c99436a96addcca757c WHIRLPOOL 2508f16e69c822416f2d6da50d7007afc1ac886b17e87b2b911cf62cf33f479f968039350886179fe1696eca99bacab60e67c7715c8c874e0ae8a035eb248695
 MISC ChangeLog-2015 18496 SHA256 3972551988414b88dc8b0f8d2f9a38de0be0157504a688d1a69db16a50718196 SHA512 5ac2572a5f2dfbd848b9bea1d9655bad90800303be727099a613b8d7e225b96b60978a6239fe8690cceb6a1d14ae0b98618a14dde6c4f376aa50a5c7eae0bc53 WHIRLPOOL fc384f1c84da3c6902b29d5124abfe21fcd6a78995cde23e57f03d98a1d79f5d1c2605aff7734b4b0b559be9bcfde0e8d70b76d9d91184df927a489e59f6b337
-MISC metadata.xml 1352 SHA256 d88051d70cfb8158d61450ea82ffff02abb4dbb5f956c6ae21a215dad2eaf203 SHA512 c2f705fdad943e42dcfea29d19866e8257929d47eaa3adf906e94b2420bcc2e454a166a0e39ccbcef9f9963970785e522f552944c09395086e8f92d30c12e739 WHIRLPOOL 18ed7d84e758e3ccbe770bc79ae8a7778f3ad5dfe820e387fe751499b1d9875bca105204ed828b8730a6a2356d8b9f130a0d6abdae4d2b81b77faa9662066837
+MISC metadata.xml 1338 SHA256 86aa9805ca8f8734870aaa1a9a60297c1f1448d11cc24dbb0855474f27170baa SHA512 b3556e8444b4cb42d1fa80cc8735e11e07cd2928af67104d4518b874e167d5755840c3585e3ffefa88057f84d711cafe0a60405323b4ad6a9546c19d4a5d94bd WHIRLPOOL df8adbc89484d5b136b8fc89ece9dc4fb0256ebec6dfb7c572093760d52983d4ae9b99d964d0c5d6be9aea8923ba87cf0d04ecbec98eec6c88f2c7c5f6e38b53
diff --git a/sci-physics/lammps/lammps-20170901-r1.ebuild b/sci-physics/lammps/lammps-20170901-r1.ebuild
new file mode 100644
index 000000000000..6d06f933adae
--- /dev/null
+++ b/sci-physics/lammps/lammps-20170901-r1.ebuild
@@ -0,0 +1,131 @@
+# 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
+		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
+}
diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml
index 8f2d53d1312a..be0e36d7abee 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -1,7 +1,7 @@
 <?xml version="1.0" encoding="UTF-8"?>
 <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
 <pkgmetadata>
-  <longdescription lang="en">
+	<longdescription lang="en">
 		LAMMPS is a classical molecular dynamics code, and an acronym for
 		Large-scale Atomic/Molecular Massively Parallel Simulator.
 
@@ -15,18 +15,18 @@
 		techniques and a spatial-decomposition of the simulation domain. The
 		code is designed to be easy to modify or extend with new functionality. 
 	</longdescription>
-  <use>
-    <flag name="lammps-memalign">Enables the use of the posix_memalign()
+	<use>
+		<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>
-	<name>Nicolas Bock</name>
-  </maintainer>
-<maintainer type="project">
-    <email>sci-physics@gentoo.org</email>
-    <name>Gentoo Physics Project</name>
-  </maintainer>
+		<flag name="cuda">Enable cuda non-bonded kernels</flag>
+	</use>
+	<maintainer type="person">
+		<email>nicolasbock@gentoo.org</email>
+		<name>Nicolas Bock</name>
+	</maintainer>
+	<maintainer type="project">
+		<email>sci-physics@gentoo.org</email>
+		<name>Gentoo Physics Project</name>
+	</maintainer>
 </pkgmetadata>