diff options
Diffstat (limited to 'sci-physics')
| -rw-r--r-- | sci-physics/lammps/lammps-20230802-r1.ebuild | 175 | ||||
| -rw-r--r-- | sci-physics/lammps/metadata.xml | 4 |
2 files changed, 179 insertions, 0 deletions
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> |