gentoo resync : 20.03.2022

4 files changed, 176 insertions, 9 deletions

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index a284bbe98347..a01e46c0ba73 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -1,4 +1,6 @@
+DIST lammps-17Feb2022.tar.gz 170036241 BLAKE2B 74d370657bff17847dce0bbe082134721722574b298832ea37d319968123b12d37ecdfea5560b2776e846c32d05a98f722710327d8da46f80869f75a36f6c255 SHA512 f2df65847906ca5890aae98efed5712eb6dd694f2b85dc062084a02b9bf43412ecd075f54df2947bff71d3b6313c1ec39c437e02497920da795e9ba0cd5dc068
 DIST lammps-stable_3Mar2020.tar.gz 126001870 BLAKE2B 35ed6ff208fd6dcc8eae50b8e0562a6a0771aa6419c0225353f648d95512ca64b22250ad4a3f9b836b9a25a6838e24e070a1d190fdc02b896dc1ed9838648f01 SHA512 6608cd9f6ea18d8acb55d611a560cb4b329043b41aca23fafd91fac0dfbde5a5286e1a6563bd16b2414bb3bf95929e3a2f270a0b023ce5ede515eb3353d56f04
 DIST lammps-testing-stable_3Mar2020.tar.gz 55729550 BLAKE2B d0de8efa83342b4a350f17a43d3fe96011534b3f410beb295e396a45200ea56298c14664b290b2e30ab4f2fd70b92c01c73927b2878e8171a166dedee8ecf379 SHA512 e3dc592ce57ae625eb66ddd9ca80d7bbaca57c47a07166a7196dcc3074b574a497e706da8baf93b5deacdf588702ceb141014533ac2aaccdd011836fb34943b9
-EBUILD lammps-20200303-r2.ebuild 3063 BLAKE2B 3e468e225bae4ca64a9441a8de4133e6a50c482c6e8ce6879f1443d16aeb101aa8c855a82fc0b653b7756d2de038f43e47af4fd66544316c2ad0f85fe3f46357 SHA512 958f4a7e6b893c31fbd6a06a43002a483554d89df715f8c2ce351d04978344a6a459dcbc4410168807e4a18803cd4ea608c93201b3d21b02e2adffdd330510b0
-MISC metadata.xml 1401 BLAKE2B 2e20264031bcd2178c2accee5ac4abbfdfbaf53c00822ec2c2e6ef23fd0320525bd6126f6cd13c022b8b9ea8e314546f7cda63b675ec4f4a3c04af48206411dc SHA512 c2936835e7b3966469cf699d59f1c81060129f4e8851989ba5b3a93e02f7c0c8e9dc600866dd1e995c08c6af8d69829f76375eb10458fdcbd85150556508eb90
+EBUILD lammps-20200303-r2.ebuild 2990 BLAKE2B e97e893244cdb72d3501697d694f46bc7e8810033fda65d9132cbf819763f78c4ed94032a49096f71187a80354544afd70fe4c068eaa220703eeb94a131b5283 SHA512 53c4e651fd22a5d9471ac3f81ca8105fbf0b9685671acbb28ace3bd7c872e1a938f7586be923afc5e92c12a45a153481b4332559f156a24c6f4474a62718fde4
+EBUILD lammps-20220217.ebuild 3303 BLAKE2B 2e0d4558a1e6eb2157d7f9a3f1b1d56563f88180c27b7c2ec44d94c89d51bf40594d1c0d3299871b103b0718fb21713338d380d93fabd1bec3790c701e7c7282 SHA512 89a7ed27243e842b10274d6dbecc792098b5c6077c47c85f9b27c0894ededa971127ede73c193c96bb1cc692095024a82f2d188bd1ccab9e6264c6c480f95425
+MISC metadata.xml 1535 BLAKE2B 32405b37fe2b07f10d904bb9ecd5a7d645c776ca210839d5f2cd4f1abff4188bb47d72a7ef2a149299422373289a88c6f048891743a7a0b97736c7c9c38ef6b0 SHA512 af7aa377d87a09eb2551ae2214b0ba8b2435682d5a7189da2d97adacccd2ac5763c724b516df730d1fd151e5b7c584b80448c30fd16f77495b6788246d37054e
diff --git a/sci-physics/lammps/lammps-20200303-r2.ebuild b/sci-physics/lammps/lammps-20200303-r2.ebuild
index b58daf2ca70a..539c056cf969 100644
--- a/sci-physics/lammps/lammps-20200303-r2.ebuild
+++ b/sci-physics/lammps/lammps-20200303-r2.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
@@ -24,7 +24,7 @@ SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar
 LICENSE="GPL-2"
 SLOT="0"
 KEYWORDS="amd64 x86"
-IUSE="cuda examples gzip kokkos lammps-memalign mpi netcdf python test"
+IUSE="cuda examples gzip lammps-memalign mpi netcdf python test"
 RESTRICT="!test? ( test )"
 
 DEPEND="
@@ -42,7 +42,6 @@ DEPEND="
 	sci-libs/fftw:3.0=
 	netcdf? ( sci-libs/netcdf:= )
 	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
-	kokkos? ( =dev-cpp/kokkos-3.0* )
 	dev-cpp/eigen:3
 	"
 RDEPEND="${DEPEND}"
@@ -71,8 +70,8 @@ src_configure() {
 		-DPKG_GRANULAR=ON
 		-DPKG_KSPACE=ON
 		-DFFT=FFTW3
-		-DPKG_KOKKOS=$(usex kokkos)
-		$(use kokkos && echo -DEXTERNAL_KOKKOS=ON)
+		# requires kokkos 3.0
+		-DPKG_KOKKOS=OFF
 		-DPKG_MANYBODY=ON
 		-DPKG_MC=ON
 		-DPKG_MEAM=ON
diff --git a/sci-physics/lammps/lammps-20220217.ebuild b/sci-physics/lammps/lammps-20220217.ebuild
new file mode 100644
index 000000000000..4f65d7d2fdca
--- /dev/null
+++ b/sci-physics/lammps/lammps-20220217.ebuild
@@ -0,0 +1,164 @@
+# Copyright 1999-2022 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{8..10} )
+DISTUTILS_OPTIONAL=1
+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? ( ${PYTHON_DEPS} )
+	sci-libs/voro++
+	virtual/blas
+	virtual/lapack
+	sci-libs/fftw:3.0=
+	sci-libs/netcdf:=
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= )
+	opencl? ( virtual/opencl )
+	hip? ( dev-util/hip:= )
+	dev-cpp/eigen:3
+	"
+	# Kokkos-3.5 not in tree atm
+	# kokkos? ( dev-cpp/kokkos-3.5.* )
+DEPEND="${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 8b13daf09171..8ac470d0f10e 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -19,8 +19,10 @@
 		<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>
-		<flag name="kokkos">Enable kokkos non-bonded kernels</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>
 	<maintainer type="person">
 		<email>nicolasbock@gentoo.org</email>