133 lines
2.9 KiB
Bash
133 lines
2.9 KiB
Bash
# Copyright 1999-2022 Gentoo Authors
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# Distributed under the terms of the GNU General Public License v2
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EAPI=7
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PYTHON_COMPAT=( python3_{8..10} )
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CMAKE_MAKEFILE_GENERATOR=emake
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inherit cmake fortran-2 python-r1
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convert_month() {
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local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
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echo ${months[${1#0}]}
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}
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MY_PV="stable_$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:0:4}"
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MY_P="${PN}-${MY_PV}"
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DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
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HOMEPAGE="https://lammps.sandia.gov/"
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SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz
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test? ( https://github.com/lammps/lammps-testing/archive/${MY_PV}.tar.gz -> ${PN}-testing-${MY_PV}.tar.gz )"
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LICENSE="GPL-2"
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SLOT="0"
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KEYWORDS="amd64 x86"
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IUSE="cuda examples gzip lammps-memalign mpi netcdf python test"
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RESTRICT="!test? ( test )"
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DEPEND="
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app-arch/gzip
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media-libs/libpng:0
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sys-libs/zlib
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mpi? (
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virtual/mpi
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sci-libs/hdf5:=[mpi]
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)
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python? ( ${PYTHON_DEPS} )
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sci-libs/voro++
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virtual/blas
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virtual/lapack
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sci-libs/fftw:3.0=
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netcdf? ( sci-libs/netcdf:= )
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cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
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dev-cpp/eigen:3
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"
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RDEPEND="${DEPEND}"
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REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
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S="${WORKDIR}/${MY_P}/cmake"
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src_configure() {
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local mycmakeargs=(
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-DCMAKE_INSTALL_SYSCONFDIR="${EPREFIX}/etc"
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-DBUILD_SHARED_LIBS=ON
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-DBUILD_MPI=$(usex mpi)
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-DBUILD_LIB=ON
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-DPKG_GPU=$(usex cuda)
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-DGPU_API=CUDA
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-DENABLE_TESTING=$(usex test)
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-DLAMMPS_TESTING_SOURCE_DIR=$(echo "${WORKDIR}"/lammps-testing-*)
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-DPKG_ASPHERE=ON
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-DPKG_BODY=ON
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-DPKG_CLASS2=ON
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-DPKG_COLLOID=ON
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-DPKG_COMPRESS=ON
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-DPKG_CORESHELL=ON
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-DPKG_DIPOLE=ON
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-DPKG_GRANULAR=ON
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-DPKG_KSPACE=ON
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-DFFT=FFTW3
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# requires kokkos 3.0
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-DPKG_KOKKOS=OFF
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-DPKG_MANYBODY=ON
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-DPKG_MC=ON
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-DPKG_MEAM=ON
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-DPKG_MISC=ON
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-DPKG_MOLECULE=ON
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-DPKG_PERI=ON
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-DPKG_QEQ=ON
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-DPKG_REAX=ON
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-DPKG_REPLICA=ON
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-DPKG_RIGID=ON
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-DPKG_SHOCK=ON
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-DPKG_SNAP=ON
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-DPKG_SRD=ON
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-DPKG_PYTHON=ON
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-DPKG_MPIIO=$(usex mpi)
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-DPKG_VORONOI=ON
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-DPKG_USER-ATC=ON
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-DPKG_USER-AWPMD=ON
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-DPKG_USER-CGDNA=ON
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-DPKG_USER-CGSDK=ON
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-DPKG_USER-COLVARS=ON
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-DPKG_USER-DIFFRACTION=ON
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-DPKG_USER-DPD=ON
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-DPKG_USER-DRUDE=ON
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-DPKG_USER-EFF=ON
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-DPKG_USER-FEP=ON
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-DPKG_USER-H5MD=$(usex mpi)
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-DPKG_USER-LB=$(usex mpi)
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-DPKG_USER-MANIFOLD=ON
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-DPKG_USER-MEAMC=ON
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-DPKG_USER-MGPT=ON
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-DPKG_USER-MISC=ON
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-DPKG_USER-MOLFILE=ON
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-DPKG_USER-NETCDF=$(usex netcdf)
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-DPKG_USER-PHONON=ON
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-DPKG_USER-QTB=ON
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-DPKG_USER-REAXC=ON
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-DPKG_USER-SMD=ON
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-DPKG_USER-SMTBQ=ON
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-DPKG_USER-SPH=ON
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-DPKG_USER-TALLY=ON
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)
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cmake_src_configure
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}
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src_install() {
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cmake_src_install
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# Install python script.
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use python && python_foreach_impl python_domodule "${S}"/../python/lammps.py
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if use examples; then
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for d in examples bench; do
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local LAMMPS_EXAMPLES="/usr/share/${PN}/${d}"
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insinto "${LAMMPS_EXAMPLES}"
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doins -r "${S}"/../${d}/*
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done
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fi
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}
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