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# 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="${PN}-stable_${MY_PV}"
DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
HOMEPAGE="https://www.lammps.org"
SRC_URI="
https://github.com/lammps/lammps/archive/refs/tags/stable_${MY_PV}.tar.gz
test? (
https://github.com/google/googletest/archive/release-1.12.1.tar.gz -> ${PN}-gtest-1.12.1.tar.gz
)
"
S="${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
dev-libs/libyaml
)
"
REQUIRED_USE="
python? ( ${PYTHON_REQUIRED_USE} )
?? ( cuda opencl hip )
"
src_prepare() {
cmake_src_prepare
if use python; then
pushd ../python || die
distutils-r1_src_prepare
popd || die
fi
if use test; then
mkdir "${BUILD_DIR}/_deps"
cp "${DISTDIR}/${PN}-gtest-1.12.1.tar.gz" "${BUILD_DIR}/_deps/release-1.12.1.tar.gz"
fi
}
src_configure() {
local mycmakeargs=(
-DCMAKE_INSTALL_SYSCONFDIR="${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 opencl; then
dobin "${BUILD_DIR}/ocl_get_devices"
fi
if use python; then
pushd ../python || die
distutils-r1_src_install
popd || die
fi
if use examples; then
for d in examples bench; do
local LAMMPS_EXAMPLES="/usr/share/${PN}/${d}"
insinto "${LAMMPS_EXAMPLES}"
doins -r "${S}"/../${d}/*
done
fi
}
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