sci-physics/lammps: add 20240829

Signed-off-by: Denis Strizhkin <strdenis02@gmail.com>
Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>

2 files changed, 192 insertions, 0 deletions

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 4ef469752759..70e2b05b2ca1 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -2,3 +2,5 @@ DIST lammps-17Feb2022.tar.gz 170036241 BLAKE2B 74d370657bff17847dce0bbe082134721
 DIST lammps-23Jun2022.tar.gz 181439760 BLAKE2B b8012417257527820a4f37dbd300d3f949e3768fc7ae669c49bc7ea0cdc30b28512cb3ee25d375394184bbf1371763da6c3556b2d600f060b754816c589197bf SHA512 e882cb8a83a90b17471cd5c79b2b724378a28642b82511c695a36c0d9a0feb63681b29171c5bfb0bcb218ea3a1a5e4f00fdb8e6ce5f0fc8aed1fa83680cd3a34
 DIST lammps-28Mar2023.tar.gz 187946133 BLAKE2B 87f8ffaefd9a5b4cb7a286157d6c7808d899bf738b42a1e82af257fdafa2cf6ed2ce216d0534fb762882130efea9a5f2566ca5282fb7ef95f028d2839be59eaa SHA512 2999d8311ff83612a0da82e2453e8b25dcb2af56005382725b6fd5ed9e7f61e9ae506d04cc3c587ce75f1e2346e7f2ec05eada6351dad7abee1bc25161851682
 DIST lammps-2Aug2023.tar.gz 193279161 BLAKE2B 15816514984a307055e6f42ca741b14a9cabe8839ce266086e9a286bf89a868b2d795846a0a191549013f8f2c403a590ec1231633bf4e161f82d3d83d9fa700e SHA512 5e915f61d29f73de9edca05f371a6ca4449564ab48dfb64c212a417a2200b1738e7f44145db44d794bb480116e8f57c658612d54a3c9f759eb9947d3de5d4c35
+DIST lammps-gtest-1.12.1.tar.gz 854944 BLAKE2B 7b121fb95bb19efec1387a83da2201a139197225f79f7649ceac04695ff06fc4148319ae928d79ced413a9cfd42e68b56bfda1ee6bfdbf07fdd22795e9974388 SHA512 a9104dc6c53747e36e7dd7bb93dfce51a558bd31b487a9ef08def095518e1296da140e0db263e0644d9055dbd903c0cb69380cb2322941dbfb04780ef247df9c
+DIST stable_29Aug2024.tar.gz 141582660 BLAKE2B a90233840ff2cb98dd28851137f84820bfa3618488e46f9f304aaa9c2425f40750771b15677ed07b3606eb78b50c8beb26c3933ff71c48c0c2911ca3743647d6 SHA512 c6755da36d78d1f8e13db4c1f473db2c15d062ed79b15e110031b6501388a67f47d62d71fe367a111f7dd6cb58c7d6e358eed7e69589e06f735039ee794f4618
diff --git a/sci-physics/lammps/lammps-20240829.ebuild b/sci-physics/lammps/lammps-20240829.ebuild
new file mode 100644
index 000000000000..7d4d92c21ff8
--- /dev/null
+++ b/sci-physics/lammps/lammps-20240829.ebuild
@@ -0,0 +1,190 @@
+# 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
+}