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| author | root <root@alpha.trunkmasters.com> | 2026-06-30 16:35:43 -0500 |
|---|---|---|
| committer | root <root@alpha.trunkmasters.com> | 2026-06-30 16:35:43 -0500 |
| commit | 719f34f1b995c87fcee57237cdbc4f7b4ee21b51 (patch) | |
| tree | 9d29fb8faa9fd4f9e485181f5bae5d28d51c69cd /sci-chemistry | |
| parent | 12f44434dede883e1d33b5470fb17a1b873107cd (diff) | |
| download | baldeagleos-repo-719f34f1b995c87fcee57237cdbc4f7b4ee21b51.tar.gz baldeagleos-repo-719f34f1b995c87fcee57237cdbc4f7b4ee21b51.tar.xz baldeagleos-repo-719f34f1b995c87fcee57237cdbc4f7b4ee21b51.zip | |
Adding metadata
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/gromacs/Manifest | 9 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-2026.0.ebuild | 365 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-2026.3.ebuild (renamed from sci-chemistry/gromacs/gromacs-2026.1.ebuild) | 2 |
3 files changed, 3 insertions, 373 deletions
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest index 841013ed827f..ce492a7bd345 100644 --- a/sci-chemistry/gromacs/Manifest +++ b/sci-chemistry/gromacs/Manifest @@ -2,20 +2,17 @@ DIST gromacs-2023.5.tar.gz 42079310 BLAKE2B e50dbe76396230f4a886280bdebcf7b13150 DIST gromacs-2024.6.tar.gz 42340289 BLAKE2B babba3ec83e8757d95733a51eebf780a2f0cf5da2fd3b2aa9410cdfca7901955cbd63d2ed0c61fde873b4438d85ae7769afa8f3d7ee1da26571d8989c516ecd4 SHA512 eb3d06df3e5c52d3dab801e5c2134fc05ded1bca8b1955f747e4efbb2b4cd1f50680f073592a5c5d580abff0a869ffd1c19c352bc6d9b4ab40465741ed7d001a DIST gromacs-2025.3.tar.gz 44407119 BLAKE2B 7e7385d5a83c02cb7152f789df6b86321b9ee22d7fb53e0e69fd01ba04ec197d1b725047f5c9983595ab124f23310f926e101d12a2113472f3b2aaa53f26b661 SHA512 8151bb0f72bf51d0368e40871b68d552c58ed69c0e431601afbf5c7923e7512d2458dfb22eb7fd79cc3c464434ca94a67c99a9f71c7e6b00d7d141789712c157 DIST gromacs-2025.4.tar.gz 44406127 BLAKE2B 6a558e979574876bc0077e96733c0f7e267c39bff6afbf840ffc7ce0f2580ff0871136d43aa994f4bb44aa98ad4192cefac003d306c02b89aa026d46a47d2a84 SHA512 640bee4b499b06de7dc6a04c6448f174a0232afc2bc90a8e1a862842ea0cdc886eabe6d170d637ccfb9d8e979b74067ac0d52b760fd98c7d6dc47d32e5cd3733 -DIST gromacs-2026.0.tar.gz 45934287 BLAKE2B e9443a00a922355fd79e22855ce9512595aad6e3a2717e4b879796c722157a01ffff3d1d0e511654816f83c0dcea8bad1250564235ff37cf69cd7f66658e5dff SHA512 551ea9732bbebecc9ecd059dfdf8be37fe453bf75c1a75d17bffb1ba09e15fa5ee65ba48032cf411eb62acbec72108238ab2b0293f3aeeb303032f52da569bf7 -DIST gromacs-2026.1.tar.gz 45914061 BLAKE2B 18fe2fb93bb978954187505c45e984c967b58a8005e04e26d4a27e6e0a070f7734063bdfe9bf916d5d9cdd912c15a395b46905f054d7498d62e14baf788bfcf8 SHA512 6c9d97f0f0eeb936dbc228f403568c7bc3a06d64168bea93c2489b29d89715f9238339fe699f039c81e9d347c4ca5a692690e8efa60720c53401df5b98a9c2f0 DIST gromacs-2026.2.tar.gz 45943914 BLAKE2B f14a30e043e5d8909ac7c4f452de12c083f1c41fe05df1dba8659f87c42b185ca897091ce5e28ef63674c447a1d736351a121f70b5fc70f5fbda08186170ffa4 SHA512 7865a48badeee3f45e308f70f8c336acebfefcaf47a454f4e360fad736bd15bb5fd2220dc7c0f23589f765bdbcdc8fd6c68b620c0649a0afa61afcfed53bd46f +DIST gromacs-2026.3.tar.gz 45914529 BLAKE2B 38cd738e5f3537ebc5bd49da892e1a2764ef2e0d1bd22d2369970bf06dc7abb109af84657f324fcb147290b0f042e63bdfdc69811993d28aa6352f241122d358 SHA512 6d9bbf5c4f55c460ce3c73bdd287c6e7471e4a863dd83ebcd2e95ff6b7533e02153f3e2281d1c737fcdb238495e38c7bbd37f534f0b838ea14a15ba307d53e56 DIST manual-2023.5.pdf 13579081 BLAKE2B 42f687ebcdb79bfc77aabac4fd382940c23ba27da380b8eff342c2e9255a58fc11a0458220d1f71f3c13ab1cf6fdabad00ac1bad741781d0b787899165bea2cc SHA512 0661f166f7a8dc24b4244c0139f366832ddfc1298129df2a6e29800b5d1567318781ab547bc7e9ee54de7a62abba4996f8e3010c91d6917c248117e5711d7dbb DIST manual-2024.6.pdf 13698340 BLAKE2B 7926fe0c09ab1a6027e6e5d2692e2a590ec31c061b0f3e0dd278ffc8bffe923d6342bd9f375758fe5b0ca9c7fd43a216e486c694ba8d644acceb6467aac37425 SHA512 9130bda473ddfc475f3c7a6946890189bf225609208fb9e84c81606a72d63383199ac5e05f3620e7d7f96916ee475e19528d03b4ddc4b339772af61825beec45 DIST manual-2025.3.pdf 13822608 BLAKE2B 75ea8359a33941f1d44a6c471c03e268c707cdc4717ea43c455c25c5c60b7708e68849aba8fde7872aefa93691ef0bec531b7bd9cb0376b3ddee34c24058bdb5 SHA512 e0a3016eb6fc271d617795c1595a15e234c28a8492e2b0471b705c1f597b672ec05d0bb78ff3b977140c5f525dcc72c3b082cc74aee1e4207b9f1c2593a71bb5 DIST manual-2025.4.pdf 13827071 BLAKE2B 8bc581f05fe80f1881efd7b3b5f87a34d153847fed92a4cb8b2d98666bd5b84ef46319f9f49f1c47b9940a5fa68b93d543fbf60318defc3884988a9942c1aeff SHA512 451360ba60f2c4fabe09851bdb1712a2273278f01b5b23b5afbf277b3822f8fed7eb64991a549fbac10878f366db15f12e3b93ae6285095fc30731761604f3fa -DIST manual-2026.0.pdf 13895142 BLAKE2B 4bbdb564ee75b7187cae0ecbf1c11b6a0bac0a28bad6597163c479c103ba2bab37c2adbd7ac03abcee8947d0fcaf5824e415ea7ca33e91933c004f26a599a9ee SHA512 3d147b5f636d7a908892f37fc72953e7a9227cbf453e2dbb9c3bb01faf31a5e48defd30b4ced77a639e6727e62f52c615ac18336cf809a117d5429ba50541189 -DIST manual-2026.1.pdf 13908382 BLAKE2B 5f95cea9881575c6547fcbbe694c0515338108a03b0f31c9dfaed454e5920c45b6bad9cd9a6f6dcd091afc03db25847604d7bf5b4c75103475b0f0465d606180 SHA512 a3e2e9413ad94b60ee86d9c2dcf9e075e0b5687b32f16c1cba2afbe237327954f765ef9aa938f2ddca4f79da99c397cf764be67b642e98e8b3ebca69a41f5c29 DIST manual-2026.2.pdf 13913299 BLAKE2B 24fc042ecaa56956a1b05f0cebec1424536ebc6ce26cc4b12a56cd9eb9a610b819f16c8eaa5e5ade10ac53f4027e731e6a420a7f7d8da0d92a3a4f451bce4179 SHA512 e9d2654ab955f5a9631b2f73db3e0d5456b92c24b6d7235f4a74be931d719f788b49ffe58517db6e306983c3e3981297d51312bf7c581af73b3425dd0d294aae +DIST manual-2026.3.pdf 13920183 BLAKE2B 9aa9e188486cea43f05a2f9816ffc58d6970b4a91854c665e6ab5231fdfe681d23a9001cfa908d985fca634790326c1ed76638133ba68cba69260c97b3566016 SHA512 e0f459906bde59d3635e4918c8f88ffd7206fb670ddf0e15f758f84397df0d78f0bca17841892da1d2f87a8d5a31c2634545a6838737d5d69e0df82f4a41fb80 DIST regressiontests-2023.5.tar.gz 48619605 BLAKE2B f2549a34750c6866f054614a00a3360a09b82306e6bd5e5b848e18cdd3a3fabaac6203c5ca734901019403225dd47e0d662838abe9a1db7d07662f1c745b8e4f SHA512 3ccaf9db7dfba641a5e98ebff3d735cae3f679926aba443ffedec20dd6c85e67f0e9711ebad5dfa8105122d5411f5de6ded1802a7da4ddf0599657832c8c597a DIST regressiontests-2024.6.tar.gz 32776894 BLAKE2B 75dbf6a6ec5a1d0848a51335a1fb2e6777361d0b823e7f88c5145c881aa819abfc2eaaae1ae438538213c09659e9512bf77b4dc2f0ee63a28a1f213f49b5a47d SHA512 1150396a3c20b7747a4a58c22b26c0c40cf6e6f70b8daabfc71cbe00f2dce3ad1c02d89d264a7d7db3f3e7e9dd1c0b46a438d297cdeb074e50d8d6d3e916950b DIST regressiontests-2025.3.tar.gz 32653489 BLAKE2B 1396872d6ebe2756b02ca1a1d173edd29f4931d2b30280299723b24164e5576c14c59997c00d7919b262fb1a15083dc90541f9f7e48587090002fc7cca9e1332 SHA512 fb947dc148e21a69e1ef06258f6c2359156e4afb7c8bee9e659ea461f5e4e9fe3654bec86324e11fcd6624889490ec73cb213bf0111cf76ded966f43c1182a20 DIST regressiontests-2025.4.tar.gz 32652577 BLAKE2B 7c4253499e94f5adeb17a17ebb93229b0a8dd0f6694af3b67a751d76e916d96bf461070b56774b331512cc351feb8889c6f843a386ac41e615f33af17d1baa2e SHA512 54c29741229a44e322b2e1445bb8d90ed4d790704d9b13fa392e78d6effa551f685e7c18e2c86ca613a85b34ebc3ddef512b406621d53471c6bbb0e1e8913ff0 -DIST regressiontests-2026.0.tar.gz 16580771 BLAKE2B 77fd30feb6a6df751f958e77433524831172c3fae333a008fa88419d88ebdd0abcf90cbaf75b9a4711ad0a1264aa29240d117d2044d74f7e2d2dfbf2a3e195bd SHA512 af8709010f150a1a988b6884ef0c37ebb8685a0e6d80f7b46ac03b697ecbe187e33b286afa0fa28eae4cbc8564872960e5275809324df5f06820801b36a89bca -DIST regressiontests-2026.1.tar.gz 16580717 BLAKE2B e4535b881a18ee6fded9a6f53256eb05e611449ddcba9b6c96a0d8d67f7f371a8a52f9234535fed610fb9063db774316c07b92f5a0b813a3671304e205dfdf2e SHA512 bdefb5c0156f5ac13ee36a0256d8b568872e9e668bf736c9b0a147ef03384ee7d1e250c7df59bf5bc4cd5c37a31051784bc491dce861c10994c81dd5fcecd305 DIST regressiontests-2026.2.tar.gz 16580813 BLAKE2B 31f464ff992ab5dd81a0e6449ab67a9e2bc9d0afe7b72f17dc1ee01c4877ebb4f07521e1a582bee4188a375d61f0acf3265ed85667f50643bb2671d63e73a961 SHA512 e2262737100736f9614a6d88583b36a82359c486d5139300667c47fd0248ee5a81ecebb2e82c4219e6f9fa5281bcc2272913a661a71ee5873c8c2c2ff1345657 +DIST regressiontests-2026.3.tar.gz 16580747 BLAKE2B 3da5405d08894cdf7cbf8df51869c6ec9646998c55052aa83c90e8e8d657f041c88d4c8da9ab2ed734d003a3cf8021aac6afdb6af4f47e44d06ff88d3f0ee1a4 SHA512 d4fc64e81d01b8c588e062fa49a8da4bf8b5245d637d37ed5c7cc074bb511e0efb9909c1313aa42d397c3cc8a6b54a73705d3f20e5684b1b64df34dd3a90f03a diff --git a/sci-chemistry/gromacs/gromacs-2026.0.ebuild b/sci-chemistry/gromacs/gromacs-2026.0.ebuild deleted file mode 100644 index fbe7250f2334..000000000000 --- a/sci-chemistry/gromacs/gromacs-2026.0.ebuild +++ /dev/null @@ -1,365 +0,0 @@ -# Copyright 1999-2026 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=8 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -PYTHON_COMPAT=( python3_{13..14} ) - -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 - -if [[ ${PV} = *9999* ]]; then - EGIT_REPO_URI=" - https://gitlab.com/gromacs/gromacs.git - https://github.com/gromacs/gromacs.git - " - [[ ${PV} = 9999 ]] && EGIT_BRANCH="main" || EGIT_BRANCH="release-${PV:0:4}" - inherit git-r3 -else - SRC_URI=" - 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) - # since 2025 x86-32 support was dropped - KEYWORDS="amd64 -arm arm64 ~riscv -x86 ~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="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 clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy hdf5 +hwloc lapack mkl mpi nnpot +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" - -CDEPEND=" - blas? ( virtual/blas ) - cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) - opencl? ( virtual/opencl ) - openmp? ( - || ( - sys-devel/gcc[openmp] - llvm-runtimes/clang-runtime[openmp] - ) - ) - fftw? ( sci-libs/fftw:3.0= ) - hdf5? ( sci-libs/hdf5 ) - hwloc? ( sys-apps/hwloc:= ) - lapack? ( virtual/lapack ) - mkl? ( sci-libs/mkl ) - mpi? ( virtual/mpi[cxx] ) - nnpot? ( sci-ml/caffe2[cuda=,opencl=] ) - sci-libs/lmfit:= - >=dev-cpp/muParser-2.3:= - ${PYTHON_DEPS} - " -BDEPEND="${CDEPEND} - virtual/pkgconfig - clang? ( >=llvm-core/clang-6:* ) - $(python_gen_cond_dep ' - dev-python/sphinx[${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}] - ') - build-manual? ( - 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 - dev-texlive/texlive-latex - dev-texlive/texlive-latexextra - media-gfx/imagemagick - )" -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 ) - ${PYTHON_REQUIRED_USE}" - -DOCS=( AUTHORS README ) - -RESTRICT="!test? ( test )" - -PATCHES=( "${FILESDIR}/${PN}-musl.patch" ) - -if [[ ${PV} != *9999 ]]; then - S="${WORKDIR}/${PN}-${PV/_/-}" -fi - -pkg_pretend() { - [[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp -} - -pkg_setup() { - [[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp - python-single-r1_pkg_setup -} - -src_unpack() { - if [[ ${PV} != *9999 ]]; then - default - else - git-r3_src_unpack - if use test; then - EGIT_REPO_URI="https://gitlab.com/gromacs/gromacs-regressiontests.git" \ - EGIT_BRANCH="${EGIT_BRANCH}" \ - EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\ - git-r3_src_unpack - fi - fi -} - -src_prepare() { - #notes/todos - # -on apple: there is framework support - - xdg_environment_reset #591952 - - # we can use clang as default - if use clang && ! tc-is-clang ; then - export CC=${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 - - GMX_DIRS="" - use single-precision && GMX_DIRS+=" float" - use double-precision && GMX_DIRS+=" double" - - if use test; then - for x in ${GMX_DIRS}; do - mkdir -p "${WORKDIR}/${P}_${x}" || die - cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die - done - fi - - 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 - <?xml version="1.0" encoding="UTF-8"?> - <!DOCTYPE policymap [ - <!ELEMENT policymap (policy)+> - !ATTLIST policymap xmlns CDATA #FIXED ''> - <!ELEMENT policy EMPTY> - <!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED - name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED - stealth NMTOKEN #IMPLIED value CDATA #IMPLIED> - ]> - <policymap> - <policy domain="coder" rights="read | write" pattern="PS" /> - <policy domain="coder" rights="read | write" pattern="PS2" /> - <policy domain="coder" rights="read | write" pattern="PS3" /> - <policy domain="coder" rights="read | write" pattern="EPS" /> - <policy domain="coder" rights="read | write" pattern="PDF" /> - <policy domain="coder" rights="read | write" pattern="XPS" /> - </policymap> - EOF - fi -} - -src_configure() { - local mycmakeargs_pre=( ) extra fft_opts=( ) - local acce="AUTO" - local nnpot="OFF" - - if use nnpot; then - nnpot="TORCH" - fi - - if use custom-cflags; then - #go from slowest to fastest acceleration - acce="None" - if (use amd64 || use x86); then - use cpu_flags_x86_sse2 && acce="SSE2" - use cpu_flags_x86_sse4_1 && acce="SSE4.1" - use cpu_flags_x86_fma4 && acce="AVX_128_FMA" - use cpu_flags_x86_avx && acce="AVX_256" - use cpu_flags_x86_avx2 && acce="AVX2_256" - use cpu_flags_x86_avx512f && acce="AVX_512" - elif (use arm); then - use cpu_flags_arm_neon && acce="ARM_NEON" - elif (use arm64); then - use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD" - fi - else - strip-flags - fi - - #to create man pages, build tree binaries are executed (bug #398437) - [[ ${CHOST} = *-darwin* ]] && \ - extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF" - - if use fftw; then - fft_opts=( -DGMX_FFT_LIBRARY=fftw3 ) - elif use mkl; then - local bits=$(get_libdir) - fft_opts=( -DGMX_FFT_LIBRARY=mkl - -DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)" - -DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)" - ) - else - fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) - fi - - mycmakeargs_pre+=( - "${fft_opts[@]}" - "${lmfit_opts[@]}" - -DGMX_USE_LMFIT=EXTERNAL - -DGMX_USE_MUPARSER=EXTERNAL - -DGMX_EXTERNAL_BLAS=$(usex blas) - -DGMX_EXTERNAL_LAPACK=$(usex lapack) - -DGMX_OPENMP=$(usex openmp) - -DGMX_COOL_QUOTES=$(usex offensive) - -DGMX_USE_TNG=$(usex tng) - -DGMX_BUILD_MANUAL=$(usex build-manual) - -DGMX_USE_HDF5=$(usex hdf5) - -DGMX_HWLOC=$(usex hwloc) - -DGMX_DEFAULT_SUFFIX=off - -DGMX_BUILD_HELP=$(usex doc) - -DGMX_SIMD="$acce" - -DGMX_NNPOT="$nnpot" - -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" - -DBUILD_TESTING=$(usex test) - -DGMX_BUILD_UNITTESTS=$(usex test) - -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}" - ${extra} - ) - - for x in ${GMX_DIRS}; do - einfo "Configuring for ${x} precision" - local suffix="" - #if we build single and double - double is suffixed - use double-precision && use single-precision && \ - [[ ${x} = "double" ]] && suffix="_d" - local p - [[ ${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" ) - local mycmakeargs=( - ${mycmakeargs_pre[@]} ${p} - -DGMX_MPI=$(usex mpi) - -DGMX_THREAD_MPI=$(usex threads) - -DGMXAPI=$(usex gmxapi) - -DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) - "${gpu[@]}" - "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" - -DGMX_BINARY_SUFFIX="${suffix}" - -DGMX_LIBS_SUFFIX="${suffix}" - -DGMX_PYTHON_PACKAGE=$(usex python) - ) - BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure - [[ ${CHOST} != *-darwin* ]] || \ - sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die - done -} - -src_compile() { - # fix sandbox violation bug #965866 - addwrite /proc/mtrr - for x in ${GMX_DIRS}; do - einfo "Compiling for ${x} precision" - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake_src_compile - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake_src_compile man - if use python; then - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake_src_compile python_packaging/all - BUILD_DIR="${WORKDIR}/${P}" \ - distutils-r1_src_compile - fi - # not 100% necessary for rel ebuilds as available from website - if use build-manual; then - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake_src_compile manual - fi - done -} - -src_test() { - for x in ${GMX_DIRS}; do - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake_src_compile check - done -} - -src_install() { - for x in ${GMX_DIRS}; do - BUILD_DIR="${WORKDIR}/${P}_${x}" \ - cmake_src_install - if use python; then - BUILD_DIR="${WORKDIR}/${P}_${x}" \ - cmake_src_install python_packaging/install - fi - if use build-manual; then - newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" - fi - - if use doc; then - if [[ ${PV} != *9999* ]]; then - newdoc "${DISTDIR}/manual-${PV/_/-}.pdf" "${PN}-manual-${PV}.pdf" - fi - fi - done - - if use tng; then - insinto /usr/include/tng - doins src/external/tng_io/include/tng/*h - fi - # drop unneeded stuff - rm "${ED}"/usr/bin/GMXRC* || die - for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do - local n=${x##*/gmx-completion-} - n="${n%.bash}" - cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die - newbashcomp "${T}"/"${n}" "${n}" - done - rm "${ED}"/usr/bin/gmx-completion*.bash || die - readme.gentoo_create_doc -} - -pkg_postinst() { - einfo - einfo "Please read and cite gromacs related papers from list:" - einfo "https://www.gromacs.org/articles.html" - einfo - readme.gentoo_print_elog -} diff --git a/sci-chemistry/gromacs/gromacs-2026.1.ebuild b/sci-chemistry/gromacs/gromacs-2026.3.ebuild index 008c38e106d6..d77fc54eea2b 100644 --- a/sci-chemistry/gromacs/gromacs-2026.1.ebuild +++ b/sci-chemistry/gromacs/gromacs-2026.3.ebuild @@ -104,8 +104,6 @@ DOCS=( AUTHORS README ) RESTRICT="!test? ( test )" -PATCHES=( "${FILESDIR}/${PN}-musl.patch" ) - if [[ ${PV} != *9999 ]]; then S="${WORKDIR}/${PN}-${PV/_/-}" fi |
