From 4cbcc855382a06088e2f016f62cafdbcb7e40665 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Sun, 20 Mar 2022 00:40:44 +0000 Subject: gentoo resync : 20.03.2022 --- sci-physics/lammps/Manifest | 6 +- sci-physics/lammps/lammps-20200303-r2.ebuild | 9 +- sci-physics/lammps/lammps-20220217.ebuild | 164 +++++++++++++++++++++++++++ sci-physics/lammps/metadata.xml | 6 +- 4 files changed, 176 insertions(+), 9 deletions(-) create mode 100644 sci-physics/lammps/lammps-20220217.ebuild (limited to 'sci-physics/lammps') diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index a284bbe98347..a01e46c0ba73 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -1,4 +1,6 @@ +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 -EBUILD lammps-20200303-r2.ebuild 3063 BLAKE2B 3e468e225bae4ca64a9441a8de4133e6a50c482c6e8ce6879f1443d16aeb101aa8c855a82fc0b653b7756d2de038f43e47af4fd66544316c2ad0f85fe3f46357 SHA512 958f4a7e6b893c31fbd6a06a43002a483554d89df715f8c2ce351d04978344a6a459dcbc4410168807e4a18803cd4ea608c93201b3d21b02e2adffdd330510b0 -MISC metadata.xml 1401 BLAKE2B 2e20264031bcd2178c2accee5ac4abbfdfbaf53c00822ec2c2e6ef23fd0320525bd6126f6cd13c022b8b9ea8e314546f7cda63b675ec4f4a3c04af48206411dc SHA512 c2936835e7b3966469cf699d59f1c81060129f4e8851989ba5b3a93e02f7c0c8e9dc600866dd1e995c08c6af8d69829f76375eb10458fdcbd85150556508eb90 +EBUILD lammps-20200303-r2.ebuild 2990 BLAKE2B e97e893244cdb72d3501697d694f46bc7e8810033fda65d9132cbf819763f78c4ed94032a49096f71187a80354544afd70fe4c068eaa220703eeb94a131b5283 SHA512 53c4e651fd22a5d9471ac3f81ca8105fbf0b9685671acbb28ace3bd7c872e1a938f7586be923afc5e92c12a45a153481b4332559f156a24c6f4474a62718fde4 +EBUILD lammps-20220217.ebuild 3303 BLAKE2B 2e0d4558a1e6eb2157d7f9a3f1b1d56563f88180c27b7c2ec44d94c89d51bf40594d1c0d3299871b103b0718fb21713338d380d93fabd1bec3790c701e7c7282 SHA512 89a7ed27243e842b10274d6dbecc792098b5c6077c47c85f9b27c0894ededa971127ede73c193c96bb1cc692095024a82f2d188bd1ccab9e6264c6c480f95425 +MISC metadata.xml 1535 BLAKE2B 32405b37fe2b07f10d904bb9ecd5a7d645c776ca210839d5f2cd4f1abff4188bb47d72a7ef2a149299422373289a88c6f048891743a7a0b97736c7c9c38ef6b0 SHA512 af7aa377d87a09eb2551ae2214b0ba8b2435682d5a7189da2d97adacccd2ac5763c724b516df730d1fd151e5b7c584b80448c30fd16f77495b6788246d37054e diff --git a/sci-physics/lammps/lammps-20200303-r2.ebuild b/sci-physics/lammps/lammps-20200303-r2.ebuild index b58daf2ca70a..539c056cf969 100644 --- a/sci-physics/lammps/lammps-20200303-r2.ebuild +++ b/sci-physics/lammps/lammps-20200303-r2.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2021 Gentoo Authors +# Copyright 1999-2022 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -24,7 +24,7 @@ SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar LICENSE="GPL-2" SLOT="0" KEYWORDS="amd64 x86" -IUSE="cuda examples gzip kokkos lammps-memalign mpi netcdf python test" +IUSE="cuda examples gzip lammps-memalign mpi netcdf python test" RESTRICT="!test? ( test )" DEPEND=" @@ -42,7 +42,6 @@ DEPEND=" sci-libs/fftw:3.0= netcdf? ( sci-libs/netcdf:= ) cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 ) - kokkos? ( =dev-cpp/kokkos-3.0* ) dev-cpp/eigen:3 " RDEPEND="${DEPEND}" @@ -71,8 +70,8 @@ src_configure() { -DPKG_GRANULAR=ON -DPKG_KSPACE=ON -DFFT=FFTW3 - -DPKG_KOKKOS=$(usex kokkos) - $(use kokkos && echo -DEXTERNAL_KOKKOS=ON) + # requires kokkos 3.0 + -DPKG_KOKKOS=OFF -DPKG_MANYBODY=ON -DPKG_MC=ON -DPKG_MEAM=ON diff --git a/sci-physics/lammps/lammps-20220217.ebuild b/sci-physics/lammps/lammps-20220217.ebuild new file mode 100644 index 000000000000..4f65d7d2fdca --- /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 ~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? ( ${PYTHON_DEPS} ) + sci-libs/voro++ + virtual/blas + virtual/lapack + sci-libs/fftw:3.0= + sci-libs/netcdf:= + cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) + opencl? ( virtual/opencl ) + hip? ( dev-util/hip:= ) + dev-cpp/eigen:3 + " + # Kokkos-3.5 not in tree atm + # kokkos? ( dev-cpp/kokkos-3.5.* ) +DEPEND="${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 @@ 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. - Enable cuda non-bonded kernels - Enable kokkos non-bonded kernels + Enable cuda gpu computing support + Enable opencl gpu computing support + Enable hip gpu computing support + nicolasbock@gentoo.org -- cgit v1.2.3