commit: 6e6f9189b9545624034ce59db619b8455a8a65d7 Author: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> AuthorDate: Wed May 3 17:20:22 2023 +0000 Commit: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> CommitDate: Wed May 3 18:06:26 2023 +0000 URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=6e6f9189
sci-physics/lammps: Version bump to 20220623 Also bump supported Python version to 3.11. Closes: https://bugs.gentoo.org/897240 Signed-off-by: Nicolas Bock <nicolasbock <AT> gentoo.org> sci-physics/lammps/Manifest | 1 + sci-physics/lammps/lammps-20220217-r1.ebuild | 166 +++++++++++++++++++++++++++ sci-physics/lammps/lammps-20220623.ebuild | 166 +++++++++++++++++++++++++++ 3 files changed, 333 insertions(+) diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 0ba9f3103b2d..d0aa38862c96 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -1 +1,2 @@ DIST lammps-17Feb2022.tar.gz 170036241 BLAKE2B 74d370657bff17847dce0bbe082134721722574b298832ea37d319968123b12d37ecdfea5560b2776e846c32d05a98f722710327d8da46f80869f75a36f6c255 SHA512 f2df65847906ca5890aae98efed5712eb6dd694f2b85dc062084a02b9bf43412ecd075f54df2947bff71d3b6313c1ec39c437e02497920da795e9ba0cd5dc068 +DIST lammps-23Jun2022.tar.gz 181439760 BLAKE2B b8012417257527820a4f37dbd300d3f949e3768fc7ae669c49bc7ea0cdc30b28512cb3ee25d375394184bbf1371763da6c3556b2d600f060b754816c589197bf SHA512 e882cb8a83a90b17471cd5c79b2b724378a28642b82511c695a36c0d9a0feb63681b29171c5bfb0bcb218ea3a1a5e4f00fdb8e6ce5f0fc8aed1fa83680cd3a34 diff --git a/sci-physics/lammps/lammps-20220217-r1.ebuild b/sci-physics/lammps/lammps-20220217-r1.ebuild new file mode 100644 index 000000000000..0c599b37fc74 --- /dev/null +++ b/sci-physics/lammps/lammps-20220217-r1.ebuild @@ -0,0 +1,166 @@ +# Copyright 1999-2022 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=8 + +PYTHON_COMPAT=( python3_{9..11} ) +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/lammps-20220623.ebuild b/sci-physics/lammps/lammps-20220623.ebuild new file mode 100644 index 000000000000..0c599b37fc74 --- /dev/null +++ b/sci-physics/lammps/lammps-20220623.ebuild @@ -0,0 +1,166 @@ +# Copyright 1999-2022 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=8 + +PYTHON_COMPAT=( python3_{9..11} ) +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 +}
