gentoo auto-resync : 11:01:2024 - 13:07:07

4 files changed, 181 insertions, 1 deletions

diff --git a/sci-physics/Manifest.gz b/sci-physics/Manifest.gz
index 5f324ec8afe4..e0096fa4213b 100644
--- a/sci-physics/Manifest.gz
+++ b/sci-physics/Manifest.gz
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 899dbb9da127..04beb02272d0 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -6,5 +6,6 @@ EBUILD lammps-20220217-r1.ebuild 3362 BLAKE2B d08fd17d538e328e94be8b1587e4d59088
 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
+EBUILD lammps-20230802-r1.ebuild 3664 BLAKE2B d19739e7d46cce856f01ac3a16818517265be5295d215b6d58644e095ea5f8def1555b9b8fddd64ed96d159e1a143e50c0e69a4949179641379e5a2eb712472c SHA512 95a3b221101b4c78d3e69b040272a0ffa03ed6f3a38d77e95fb491fe7834990feb06a0bc3ba8038a3f9c30fe75c78177ef335c4598bbe1a3f484fa9572361461
 EBUILD lammps-20230802.ebuild 3362 BLAKE2B 26876d3763803a7458a5cb9ade61b756b2b899359dc36c576adcf24acf0c5fcc0dd6c239af74c2890cd1c8860915e5e5f2cacc6b4e23f081695e6f3043f6086e SHA512 1c7d263f1b6d2f9ff420435bc6dc2d2ebaaf711cd2dd7ceae10f87ec7cd8114e1f642f0d1e6c49c1c07e418a49c2b3f397c3331d637735fc08393defc23bbbfc
-MISC metadata.xml 1409 BLAKE2B 0a10e52d655b74f9dbf35e2b3c99253fd44bc5d3e06515ac1669b12b4823f7ceeeec58729f6f10dad3966308ca544ea99ca45024c080ab8324aeb7fdd5a6a81b SHA512 11b95915e27d98edb183ba3e135e33728c42f7885523ffd8856267bce098d8f01a6fc64ac33118fbba13d9600935f6745bd8fd09dd1b017f97014d645c14c2f9
+MISC metadata.xml 1569 BLAKE2B e4da01462a560168366d1c874a2dc994479d9911594167f82b498b9bc9e350b5e13e8f402262ee9c3abda6ccf77fa486ae1449db8b0f39c83c96f379b38ab6e1 SHA512 6820e92996b9db62ed03ea86fd70c95bc6609c04a9fef47bccc6a5c8de58ab342a03a1d0dd537af1762343dd8ce603f42618d6b5ff973d459feb816b1238e27a
diff --git a/sci-physics/lammps/lammps-20230802-r1.ebuild b/sci-physics/lammps/lammps-20230802-r1.ebuild
new file mode 100644
index 000000000000..3c3d57476605
--- /dev/null
+++ b/sci-physics/lammps/lammps-20230802-r1.ebuild
@@ -0,0 +1,175 @@
+# Copyright 1999-2024 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{10..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 extra gzip hip lammps-memalign mpi opencl openmp 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? ( ${PYTHON_DEPS} )
+	sci-libs/voro++
+	virtual/blas
+	virtual/lapack
+	sci-libs/fftw:3.0=
+	sci-libs/netcdf:=
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= )
+	opencl? ( virtual/opencl )
+	hip? (
+		dev-util/hip:=
+		sci-libs/hipCUB:=
+	)
+	dev-cpp/eigen:3
+	"
+	# Kokkos-3.5 not in tree atm
+	# kokkos? ( dev-cpp/kokkos-3.5.* )
+BDEPEND="${DISTUTILS_DEPS}"
+DEPEND="${RDEPEND}
+	test? (
+		dev-cpp/gtest
+	)
+"
+
+REQUIRED_USE="
+	python? ( ${PYTHON_REQUIRED_USE} )
+	?? ( cuda opencl hip )
+"
+
+src_prepare() {
+	cmake_src_prepare
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_prepare
+		popd || die
+	fi
+}
+
+src_configure() {
+	local mycmakeargs=(
+		-DCMAKE_INSTALL_SYSCONFDIR="${EPREFIX}/etc"
+		-DBUILD_SHARED_LIBS=ON
+		-DBUILD_MPI=$(usex mpi)
+		-DBUILD_DOC=OFF
+		#-DBUILD_DOC=$(usex doc)
+		-DENABLE_TESTING=$(usex test)
+		-DPKG_ASPHERE=ON
+		-DPKG_BODY=ON
+		-DPKG_CLASS2=ON
+		-DPKG_COLLOID=ON
+		-DPKG_COMPRESS=ON
+		-DPKG_CORESHELL=ON
+		-DPKG_DIPOLE=ON
+		-DPKG_EXTRA-COMPUTE=$(usex extra)
+		-DPKG_EXTRA-DUMP=$(usex extra)
+		-DPKG_EXTRA-FIX=$(usex extra)
+		-DPKG_EXTRA-MOLECULE=$(usex extra)
+		-DPKG_EXTRA-PAIR=$(usex extra)
+		-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_OPENMP=$(usex openmp)
+		-DPKG_PERI=ON
+		-DPKG_QEQ=ON
+		-DPKG_REPLICA=ON
+		-DPKG_RIGID=ON
+		-DPKG_SHOCK=ON
+		-DPKG_SRD=ON
+		-DPKG_PYTHON=$(usex python)
+		-DPKG_MPIIO=$(usex mpi)
+		-DPKG_VORONOI=ON
+	)
+	if use cuda || use opencl || use hip; then
+		mycmakeargs+=( -DPKG_GPU=ON )
+		use cuda && mycmakeargs+=( -DGPU_API=cuda )
+		use opencl && mycmakeargs+=( -DGPU_API=opencl -DUSE_STATIC_OPENCL_LOADER=OFF )
+		use hip && mycmakeargs+=( -DGPU_API=hip -DHIP_PATH="${EPREFIX}/usr" )
+	else
+		mycmakeargs+=( -DPKG_GPU=OFF )
+	fi
+	cmake_src_configure
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_configure
+		popd || die
+	fi
+}
+
+src_compile() {
+	cmake_src_compile
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_compile
+		popd || die
+	fi
+}
+
+src_test() {
+	cmake_src_test
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_test
+		popd || die
+	fi
+}
+
+src_install() {
+	cmake_src_install
+	if use python; then
+		pushd ../python || die
+		distutils-r1_src_install
+		popd || die
+	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 d44b7b9658ed..8cd9e53aced2 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -20,6 +20,7 @@
 			call instead of malloc() when large chunks or memory are allocated
 			by LAMMPS. Aliengnment is on 16 byte boundaries.</flag>
 		<flag name="hip">Enable hip gpu computing support</flag>
+		<flag name="extra">Additional compute, dump, fix, molecular, pair styles</flag>
 		<!--<flag name="kokkos">Enable kokkos non-bonded kernels</flag>-->
 	</use>
 	<maintainer type="person">
@@ -30,4 +31,7 @@
 		<email>sci-physics@gentoo.org</email>
 		<name>Gentoo Physics Project</name>
 	</maintainer>
+	<upstream>
+		<remote-id type="github">lammps/lammps</remote-id>
+	</upstream>
 </pkgmetadata>