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# Copyright 1999-2022 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=7
PYTHON_COMPAT=( python3_{8..10} )
CMAKE_MAKEFILE_GENERATOR=emake
inherit cmake fortran-2 python-r1
convert_month() {
local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
echo ${months[${1#0}]}
}
MY_PV="stable_$((10#${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://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz
test? ( https://github.com/lammps/lammps-testing/archive/${MY_PV}.tar.gz -> ${PN}-testing-${MY_PV}.tar.gz )"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="amd64 x86"
IUSE="cuda examples gzip lammps-memalign mpi netcdf python test"
RESTRICT="!test? ( test )"
DEPEND="
app-arch/gzip
media-libs/libpng:0
sys-libs/zlib
mpi? (
virtual/mpi
sci-libs/hdf5:=[mpi]
)
python? ( ${PYTHON_DEPS} )
sci-libs/voro++
virtual/blas
virtual/lapack
sci-libs/fftw:3.0=
netcdf? ( sci-libs/netcdf:= )
cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
dev-cpp/eigen:3
"
RDEPEND="${DEPEND}"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
S="${WORKDIR}/${MY_P}/cmake"
src_configure() {
local mycmakeargs=(
-DCMAKE_INSTALL_SYSCONFDIR="${EPREFIX}/etc"
-DBUILD_SHARED_LIBS=ON
-DBUILD_MPI=$(usex mpi)
-DBUILD_LIB=ON
-DPKG_GPU=$(usex cuda)
-DGPU_API=CUDA
-DENABLE_TESTING=$(usex test)
-DLAMMPS_TESTING_SOURCE_DIR=$(echo "${WORKDIR}"/lammps-testing-*)
-DPKG_ASPHERE=ON
-DPKG_BODY=ON
-DPKG_CLASS2=ON
-DPKG_COLLOID=ON
-DPKG_COMPRESS=ON
-DPKG_CORESHELL=ON
-DPKG_DIPOLE=ON
-DPKG_GRANULAR=ON
-DPKG_KSPACE=ON
-DFFT=FFTW3
# requires kokkos 3.0
-DPKG_KOKKOS=OFF
-DPKG_MANYBODY=ON
-DPKG_MC=ON
-DPKG_MEAM=ON
-DPKG_MISC=ON
-DPKG_MOLECULE=ON
-DPKG_PERI=ON
-DPKG_QEQ=ON
-DPKG_REAX=ON
-DPKG_REPLICA=ON
-DPKG_RIGID=ON
-DPKG_SHOCK=ON
-DPKG_SNAP=ON
-DPKG_SRD=ON
-DPKG_PYTHON=ON
-DPKG_MPIIO=$(usex mpi)
-DPKG_VORONOI=ON
-DPKG_USER-ATC=ON
-DPKG_USER-AWPMD=ON
-DPKG_USER-CGDNA=ON
-DPKG_USER-CGSDK=ON
-DPKG_USER-COLVARS=ON
-DPKG_USER-DIFFRACTION=ON
-DPKG_USER-DPD=ON
-DPKG_USER-DRUDE=ON
-DPKG_USER-EFF=ON
-DPKG_USER-FEP=ON
-DPKG_USER-H5MD=$(usex mpi)
-DPKG_USER-LB=$(usex mpi)
-DPKG_USER-MANIFOLD=ON
-DPKG_USER-MEAMC=ON
-DPKG_USER-MGPT=ON
-DPKG_USER-MISC=ON
-DPKG_USER-MOLFILE=ON
-DPKG_USER-NETCDF=$(usex netcdf)
-DPKG_USER-PHONON=ON
-DPKG_USER-QTB=ON
-DPKG_USER-REAXC=ON
-DPKG_USER-SMD=ON
-DPKG_USER-SMTBQ=ON
-DPKG_USER-SPH=ON
-DPKG_USER-TALLY=ON
)
cmake_src_configure
}
src_install() {
cmake_src_install
# Install python script.
use python && python_foreach_impl python_domodule "${S}"/../python/lammps.py
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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