[gentoo-commits] repo/gentoo:master commit in: sci-physics/lammps/

[Andrew Ammerlaan]

commit:     d1918a66024dbcb24aa822b3402c6b7b8862070d
Author:     Andrew Ammerlaan <andrewammerlaan <AT> gentoo <DOT> org>
AuthorDate: Fri Mar  4 17:34:12 2022 +0000
Commit:     Andrew Ammerlaan <andrewammerlaan <AT> gentoo <DOT> org>
CommitDate: Fri Mar  4 17:38:15 2022 +0000
URL:        https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=d1918a66

sci-physics/lammps: add version 2022 Feb 17

Closes: https://bugs.gentoo.org/834112
Bug: https://bugs.gentoo.org/763189
Bug: https://bugs.gentoo.org/815085
Bug: https://bugs.gentoo.org/659882
Bug: https://bugs.gentoo.org/830693
Package-Manager: Portage-3.0.30, Repoman-3.0.3
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> gentoo.org>

 sci-physics/lammps/Manifest               |   1 +
 sci-physics/lammps/lammps-20220217.ebuild | 164 ++++++++++++++++++++++++++++++
 sci-physics/lammps/metadata.xml           |   6 +-
 3 files changed, 169 insertions(+), 2 deletions(-)

diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest
index 4dd18e6d8f56..e5977998434f 100644
--- a/sci-physics/lammps/Manifest
+++ b/sci-physics/lammps/Manifest
@@ -1,2 +1,3 @@
+DIST lammps-17Feb2022.tar.gz 170036241 BLAKE2B 74d370657bff17847dce0bbe082134721722574b298832ea37d319968123b12d37ecdfea5560b2776e846c32d05a98f722710327d8da46f80869f75a36f6c255 SHA512 f2df65847906ca5890aae98efed5712eb6dd694f2b85dc062084a02b9bf43412ecd075f54df2947bff71d3b6313c1ec39c437e02497920da795e9ba0cd5dc068
 DIST lammps-stable_3Mar2020.tar.gz 126001870 BLAKE2B 35ed6ff208fd6dcc8eae50b8e0562a6a0771aa6419c0225353f648d95512ca64b22250ad4a3f9b836b9a25a6838e24e070a1d190fdc02b896dc1ed9838648f01 SHA512 6608cd9f6ea18d8acb55d611a560cb4b329043b41aca23fafd91fac0dfbde5a5286e1a6563bd16b2414bb3bf95929e3a2f270a0b023ce5ede515eb3353d56f04
 DIST lammps-testing-stable_3Mar2020.tar.gz 55729550 BLAKE2B d0de8efa83342b4a350f17a43d3fe96011534b3f410beb295e396a45200ea56298c14664b290b2e30ab4f2fd70b92c01c73927b2878e8171a166dedee8ecf379 SHA512 e3dc592ce57ae625eb66ddd9ca80d7bbaca57c47a07166a7196dcc3074b574a497e706da8baf93b5deacdf588702ceb141014533ac2aaccdd011836fb34943b9

diff --git a/sci-physics/lammps/lammps-20220217.ebuild b/sci-physics/lammps/lammps-20220217.ebuild
new file mode 100644
index 000000000000..56e4a03a5b0f
--- /dev/null
+++ b/sci-physics/lammps/lammps-20220217.ebuild
@@ -0,0 +1,164 @@
+# Copyright 1999-2022 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{8..10} )
+DISTUTILS_OPTIONAL=1
+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"
+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? ( ${PYTHON_DEPS} )
+	sci-libs/voro++
+	virtual/blas
+	virtual/lapack
+	sci-libs/fftw:3.0=
+	sci-libs/netcdf:=
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= )
+	opencl? ( virtual/opencl )
+	hip? ( dev-util/hip:= )
+	dev-cpp/eigen:3
+	"
+	# Kokkos-3.5 not in tree atm
+	# kokkos? ( dev-cpp/kokkos-3.5.* )
+DEPEND="${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
+}

diff --git a/sci-physics/lammps/metadata.xml b/sci-physics/lammps/metadata.xml
index 8b13daf09171..8ac470d0f10e 100644
--- a/sci-physics/lammps/metadata.xml
+++ b/sci-physics/lammps/metadata.xml
@@ -19,8 +19,10 @@
 		<flag name="lammps-memalign">Enables the use of the posix_memalign()
 			call instead of malloc() when large chunks or memory are allocated
 			by LAMMPS. Aliengnment is on 16 byte boundaries.</flag>
-		<flag name="cuda">Enable cuda non-bonded kernels</flag>
-		<flag name="kokkos">Enable kokkos non-bonded kernels</flag>
+		<flag name="cuda">Enable cuda gpu computing support</flag>
+		<flag name="opencl">Enable opencl gpu computing support</flag>
+		<flag name="hip">Enable hip gpu computing support</flag>
+		<!--<flag name="kokkos">Enable kokkos non-bonded kernels</flag>-->
 	</use>
 	<maintainer type="person">
 		<email>nicolasbock@g.o</email>