From fd7bf06d88ac431e7d531701551815fd63c73963 Mon Sep 17 00:00:00 2001
From: V3n3RiX <venerix@koprulu.sector>
Date: Wed, 3 May 2023 23:26:49 +0100
Subject: gentoo auto-resync : 03:05:2023 - 23:26:49

---
 sci-physics/lammps/lammps-20220623.ebuild | 166 ++++++++++++++++++++++++++++++
 1 file changed, 166 insertions(+)
 create mode 100644 sci-physics/lammps/lammps-20220623.ebuild

(limited to 'sci-physics/lammps/lammps-20220623.ebuild')

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
+}
-- 
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