diff options
Diffstat (limited to 'sci-chemistry/gromacs/gromacs-9999.ebuild')
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-9999.ebuild | 68 |
1 files changed, 42 insertions, 26 deletions
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild index 101a76d94cf9..a3319899d419 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -1,13 +1,14 @@ -# Copyright 1999-2022 Gentoo Authors +# Copyright 1999-2024 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=8 CMAKE_MAKEFILE_GENERATOR="ninja" -PYTHON_COMPAT=( python3_{8..10} ) +PYTHON_COMPAT=( python3_{10..12} ) -DISTUTILS_USE_SETUPTOOLS=no +DISTUTILS_OPTIONAL=1 +DISTUTILS_USE_PEP517=no DISTUTILS_SINGLE_IMPL=1 inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils @@ -16,32 +17,33 @@ if [[ ${PV} = *9999* ]]; then EGIT_REPO_URI=" https://gitlab.com/gromacs/gromacs.git https://github.com/gromacs/gromacs.git - git://git.gromacs.org/gromacs.git" + " [[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" inherit git-r3 else SRC_URI=" - http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz - doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf ) - test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos" + https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz + doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf ) + test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )" + # since 2022 arm support was dropped (but not arm64) + KEYWORDS="~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos" fi ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon" DESCRIPTION="The ultimate molecular dynamics simulation package" -HOMEPAGE="http://www.gromacs.org/" +HOMEPAGE="https://www.gromacs.org/" # see COPYING for details # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" SLOT="0/${PV}" -IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" +IUSE="blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" CDEPEND=" blas? ( virtual/blas ) - cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] ) + cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) @@ -54,10 +56,15 @@ CDEPEND=" " BDEPEND="${CDEPEND} virtual/pkgconfig + clang? ( >=sys-devel/clang-6:* ) build-manual? ( - app-doc/doxygen + app-text/doxygen $(python_gen_cond_dep ' dev-python/sphinx[${PYTHON_USEDEP}] + dev-python/sphinx-copybutton[${PYTHON_USEDEP}] + dev-python/sphinx-inline-tabs[${PYTHON_USEDEP}] + dev-python/sphinx-argparse[${PYTHON_USEDEP}] + dev-python/sphinxcontrib-autoprogram[${PYTHON_USEDEP}] ') media-gfx/mscgen media-gfx/graphviz @@ -65,14 +72,15 @@ BDEPEND="${CDEPEND} dev-texlive/texlive-latexextra media-gfx/imagemagick )" -RDEPEND="${CDEPEND} - <sci-chemistry/dssp-4" +RDEPEND="${CDEPEND}" REQUIRED_USE=" || ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) + opencl? ( single-precision ) cuda? ( !opencl ) + clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ${PYTHON_REQUIRED_USE}" @@ -99,7 +107,7 @@ src_unpack() { else git-r3_src_unpack if use test; then - EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ + EGIT_REPO_URI="https://gitlab.com/gromacs/gromacs-regressiontests.git" \ EGIT_BRANCH="${EGIT_BRANCH}" \ EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\ git-r3_src_unpack @@ -113,6 +121,19 @@ src_prepare() { xdg_environment_reset #591952 + # we can use clang as default + if use clang && ! tc-is-clang ; then + export CC=${CHOST}-clang + export CXX=${CHOST}-clang++ + else + tc-export CXX CC + fi + # clang-cuda need to filter mfpmath + if use clang-cuda ; then + filter-mfpmath sse + filter-mfpmath i386 + fi + cmake_src_prepare use cuda && cuda_src_prepare @@ -131,8 +152,8 @@ src_prepare() { DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats" if use build-manual; then # try to create policy for imagemagik - mkdir -p ${HOME}/.config/ImageMagick - cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF + mkdir -p "${HOME}"/.config/ImageMagick + cat >> "${HOME}"/.config/ImageMagick/policy.xml <<- EOF <?xml version="1.0" encoding="UTF-8"?> <!DOCTYPE policymap [ <!ELEMENT policymap (policy)+> @@ -183,11 +204,6 @@ src_configure() { if use fftw; then fft_opts=( -DGMX_FFT_LIBRARY=fftw3 ) - elif use mkl && has_version "=sci-libs/mkl-10*"; then - fft_opts=( -DGMX_FFT_LIBRARY=mkl - -DMKL_INCLUDE_DIR="${MKLROOT}/include" - -DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)" - ) elif use mkl; then local bits=$(get_libdir) fft_opts=( -DGMX_FFT_LIBRARY=mkl @@ -213,7 +229,6 @@ src_configure() { -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" - -DGMX_DSSP_PROGRAM_PATH="${EPREFIX}/usr/bin/dssp" -DBUILD_TESTING=$(usex test) -DGMX_BUILD_UNITTESTS=$(usex test) -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}" @@ -230,8 +245,9 @@ src_configure() { [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" local gpu=( "-DGMX_GPU=OFF" ) [[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" ) + [[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" ) use opencl && gpu=( "-DGMX_GPU=OPENCL" ) - mycmakeargs=( + local mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=$(usex mpi) -DGMX_THREAD_MPI=$(usex threads) @@ -289,7 +305,7 @@ src_install() { if use doc; then if [[ ${PV} != *9999* ]]; then - newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf" + newdoc "${DISTDIR}/manual-${PV/_/-}.pdf" "${PN}-manual-${PV}.pdf" fi fi done @@ -313,7 +329,7 @@ src_install() { pkg_postinst() { einfo einfo "Please read and cite gromacs related papers from list:" - einfo "https://www.gromacs.org/Gromacs_papers" + einfo "https://www.gromacs.org/articles.html" einfo readme.gentoo_print_elog } |