gentoo auto-resync : 18:12:2023 - 19:50:47

4 files changed, 169 insertions, 2 deletions

diff --git a/sci-physics/Manifest.gz b/sci-physics/Manifest.gz
index a577ab57cdf4..38e86dd0f9ac 100644
--- a/sci-physics/Manifest.gz
+++ b/sci-physics/Manifest.gz
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 391cf28eafc1..573957056ba8 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -1,8 +1,10 @@
 DIST lammps-17Feb2022.tar.gz 170036241 BLAKE2B 74d370657bff17847dce0bbe082134721722574b298832ea37d319968123b12d37ecdfea5560b2776e846c32d05a98f722710327d8da46f80869f75a36f6c255 SHA512 f2df65847906ca5890aae98efed5712eb6dd694f2b85dc062084a02b9bf43412ecd075f54df2947bff71d3b6313c1ec39c437e02497920da795e9ba0cd5dc068
 DIST lammps-23Jun2022.tar.gz 181439760 BLAKE2B b8012417257527820a4f37dbd300d3f949e3768fc7ae669c49bc7ea0cdc30b28512cb3ee25d375394184bbf1371763da6c3556b2d600f060b754816c589197bf SHA512 e882cb8a83a90b17471cd5c79b2b724378a28642b82511c695a36c0d9a0feb63681b29171c5bfb0bcb218ea3a1a5e4f00fdb8e6ce5f0fc8aed1fa83680cd3a34
 DIST lammps-28Mar2023.tar.gz 187946133 BLAKE2B 87f8ffaefd9a5b4cb7a286157d6c7808d899bf738b42a1e82af257fdafa2cf6ed2ce216d0534fb762882130efea9a5f2566ca5282fb7ef95f028d2839be59eaa SHA512 2999d8311ff83612a0da82e2453e8b25dcb2af56005382725b6fd5ed9e7f61e9ae506d04cc3c587ce75f1e2346e7f2ec05eada6351dad7abee1bc25161851682
+DIST lammps-2Aug2023.tar.gz 193279161 BLAKE2B 15816514984a307055e6f42ca741b14a9cabe8839ce266086e9a286bf89a868b2d795846a0a191549013f8f2c403a590ec1231633bf4e161f82d3d83d9fa700e SHA512 5e915f61d29f73de9edca05f371a6ca4449564ab48dfb64c212a417a2200b1738e7f44145db44d794bb480116e8f57c658612d54a3c9f759eb9947d3de5d4c35
 EBUILD lammps-20220217-r1.ebuild 3362 BLAKE2B d08fd17d538e328e94be8b1587e4d590880d828e78341b300948205bca7197e75d3baa5a9228b5766be6565089648913fe67dcae6b769bf4efebadabf0c10cce SHA512 8f80ea76371e49ed52ca561ad01cfc7a912108bd7c8fd99275bc84219bbcb6a9dd870ce4fa78cb8ebc6f0c431591d48cecdb728c0165da867a44907a5cf6bac5
 EBUILD lammps-20220217.ebuild 3302 BLAKE2B 9d150c28215f36022c5a094c54062b6eb2a7cdabfc1047cbd504ce5de9d5109cc55f2a7c44d973fb21817329061b5036c28f812dfa4ea442263d9a5a3bead137 SHA512 5613165d1ee6be3c39305163882f457cbda531276a9a32fbc8619608750cc913af88d2aa2c0575335f1d2248bf09131e53ca2c61b3dc81935a4068224527121c
 EBUILD lammps-20220623.ebuild 3362 BLAKE2B d08fd17d538e328e94be8b1587e4d590880d828e78341b300948205bca7197e75d3baa5a9228b5766be6565089648913fe67dcae6b769bf4efebadabf0c10cce SHA512 8f80ea76371e49ed52ca561ad01cfc7a912108bd7c8fd99275bc84219bbcb6a9dd870ce4fa78cb8ebc6f0c431591d48cecdb728c0165da867a44907a5cf6bac5
 EBUILD lammps-20230328.ebuild 3362 BLAKE2B d08fd17d538e328e94be8b1587e4d590880d828e78341b300948205bca7197e75d3baa5a9228b5766be6565089648913fe67dcae6b769bf4efebadabf0c10cce SHA512 8f80ea76371e49ed52ca561ad01cfc7a912108bd7c8fd99275bc84219bbcb6a9dd870ce4fa78cb8ebc6f0c431591d48cecdb728c0165da867a44907a5cf6bac5
-MISC metadata.xml 1535 BLAKE2B 32405b37fe2b07f10d904bb9ecd5a7d645c776ca210839d5f2cd4f1abff4188bb47d72a7ef2a149299422373289a88c6f048891743a7a0b97736c7c9c38ef6b0 SHA512 af7aa377d87a09eb2551ae2214b0ba8b2435682d5a7189da2d97adacccd2ac5763c724b516df730d1fd151e5b7c584b80448c30fd16f77495b6788246d37054e
+EBUILD lammps-20230802.ebuild 3362 BLAKE2B 26876d3763803a7458a5cb9ade61b756b2b899359dc36c576adcf24acf0c5fcc0dd6c239af74c2890cd1c8860915e5e5f2cacc6b4e23f081695e6f3043f6086e SHA512 1c7d263f1b6d2f9ff420435bc6dc2d2ebaaf711cd2dd7ceae10f87ec7cd8114e1f642f0d1e6c49c1c07e418a49c2b3f397c3331d637735fc08393defc23bbbfc
+MISC metadata.xml 1470 BLAKE2B 67863e3fe094273f00bd60d0f4426bf58fce80e4a614bf8e2ca68c430de3851e77de48317cca1034147f2aa9b6ce15b15b080a499dd4d679e4d338a4c3b00b9d SHA512 160c49c75efada6acc540f9f45c7d7ee3196934a8e1154b31886443ae4c91d68b06c73d80347ba6f4e22a30db7883f1e5898933baf4703fb3d3a0904adbba56f
diff --git a/sci-physics/lammps/lammps-20230802.ebuild b/sci-physics/lammps/lammps-20230802.ebuild
new file mode 100644
index 000000000000..3260e0e6fe10
--- /dev/null
+++ b/sci-physics/lammps/lammps-20230802.ebuild
@@ -0,0 +1,166 @@
+# Copyright 1999-2023 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{9..12} )
+DISTUTILS_OPTIONAL=1
+DISTUTILS_USE_PEP517=setuptools
+CMAKE_MAKEFILE_GENERATOR=emake
+# Doc building insists on fetching mathjax
+# DOCS_BUILDER="doxygen"
+# DOCS_DEPEND="
+# 	media-gfx/graphviz
+# 	dev-libs/mathjax
+# "
+
+inherit cmake fortran-2 distutils-r1 # docs
+
+convert_month() {
+	local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
+	echo ${months[${1#0}]}
+}
+
+MY_PV="$((10#${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="https://lammps.sandia.gov/"
+SRC_URI="https://download.lammps.org/tars/${MY_P}.tar.gz"
+S="${WORKDIR}/${MY_P}/cmake"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="amd64 ~x86"
+IUSE="cuda examples gzip hip lammps-memalign mpi opencl python test"
+# Requires write access to /dev/dri/renderD...
+RESTRICT="test"
+
+RDEPEND="
+	app-arch/gzip
+	media-libs/libpng:0
+	sys-libs/zlib
+	mpi? (
+		virtual/mpi
+		sci-libs/hdf5:=[mpi]
+	)
+	python? ( ${PYTHON_DEPS} )
+	sci-libs/voro++
+	virtual/blas
+	virtual/lapack
+	sci-libs/fftw:3.0=
+	sci-libs/netcdf:=
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= )
+	opencl? ( virtual/opencl )
+	hip? ( dev-util/hip:= )
+	dev-cpp/eigen:3
+	"
+	# Kokkos-3.5 not in tree atm
+	# kokkos? ( dev-cpp/kokkos-3.5.* )
+BDEPEND="${DISTUTILS_DEPS}"
+DEPEND="${RDEPEND}
+	test? (
+		dev-cpp/gtest
+	)
+"
+
+REQUIRED_USE="
+	python? ( ${PYTHON_REQUIRED_USE} )
+	?? ( cuda opencl hip )
+"
+
+src_prepare() {
+	cmake_src_prepare
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_prepare
+		popd
+	fi
+}
+
+src_configure() {
+	local mycmakeargs=(
+		-DCMAKE_INSTALL_SYSCONFDIR="${EPREFIX}/etc"
+		-DBUILD_SHARED_LIBS=ON
+		-DBUILD_MPI=$(usex mpi)
+		-DBUILD_DOC=OFF
+		#-DBUILD_DOC=$(usex doc)
+		-DENABLE_TESTING=$(usex test)
+		-DPKG_ASPHERE=ON
+		-DPKG_BODY=ON
+		-DPKG_CLASS2=ON
+		-DPKG_COLLOID=ON
+		-DPKG_COMPRESS=ON
+		-DPKG_CORESHELL=ON
+		-DPKG_DIPOLE=ON
+		-DPKG_GRANULAR=ON
+		-DPKG_KSPACE=ON
+		-DFFT=FFTW3
+		-DPKG_KOKKOS=OFF
+		#-DPKG_KOKKOS=$(usex kokkos)
+		#$(use kokkos && echo -DEXTERNAL_KOKKOS=ON)
+		-DPKG_MANYBODY=ON
+		-DPKG_MC=ON
+		-DPKG_MEAM=ON
+		-DPKG_MISC=ON
+		-DPKG_MOLECULE=ON
+		-DPKG_PERI=ON
+		-DPKG_QEQ=ON
+		-DPKG_REPLICA=ON
+		-DPKG_RIGID=ON
+		-DPKG_SHOCK=ON
+		-DPKG_SRD=ON
+		-DPKG_PYTHON=$(usex python)
+		-DPKG_MPIIO=$(usex mpi)
+		-DPKG_VORONOI=ON
+	)
+	if use cuda || use opencl || use hip; then
+		mycmakeargs+=( -DPKG_GPU=ON )
+		use cuda && mycmakeargs+=( -DGPU_API=cuda )
+		use opencl && mycmakeargs+=( -DGPU_API=opencl -DUSE_STATIC_OPENCL_LOADER=OFF )
+		use hip && mycmakeargs+=( -DGPU_API=hip )
+	else
+		mycmakeargs+=( -DPKG_GPU=OFF )
+	fi
+	cmake_src_configure
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_configure
+		popd
+	fi
+}
+
+src_compile() {
+	cmake_src_compile
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_compile
+		popd
+	fi
+}
+
+src_test() {
+	cmake_src_test
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_test
+		popd
+	fi
+}
+
+src_install() {
+	cmake_src_install
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_install
+		popd
+	fi
+
+	if use examples; then
+		for d in examples bench; do
+			local LAMMPS_EXAMPLES="/usr/share/${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 8ac470d0f10e..883da3c4fd38 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -20,7 +20,6 @@
 			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 gpu computing support</flag>
-		<flag name="opencl">Enable opencl gpu computing support</flag>
 		<flag name="hip">Enable hip gpu computing support</flag>
 		<!--<flag name="kokkos">Enable kokkos non-bonded kernels</flag>-->
 	</use>