From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: Received: from lists.gentoo.org (pigeon.gentoo.org [208.92.234.80]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (2048 bits)) (No client certificate requested) by finch.gentoo.org (Postfix) with ESMTPS id 2342C15808B for ; Tue, 8 Feb 2022 12:28:30 +0000 (UTC) Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id 06E6EE0769; Tue, 8 Feb 2022 12:28:28 +0000 (UTC) Received: from smtp.gentoo.org (dev.gentoo.org [IPv6:2001:470:ea4a:1:5054:ff:fec7:86e4]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits)) (No client certificate requested) by pigeon.gentoo.org (Postfix) with ESMTPS id 6D4A1E0769 for ; Tue, 8 Feb 2022 12:28:27 +0000 (UTC) Received: from oystercatcher.gentoo.org (unknown [IPv6:2a01:4f8:202:4333:225:90ff:fed9:fc84]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits)) (No client certificate requested) by smtp.gentoo.org (Postfix) with ESMTPS id 3DE51342E56 for ; Tue, 8 Feb 2022 12:28:26 +0000 (UTC) Received: from localhost.localdomain (localhost [IPv6:::1]) by oystercatcher.gentoo.org (Postfix) with ESMTP id A49AC287 for ; Tue, 8 Feb 2022 12:28:24 +0000 (UTC) From: "Alexey Shvetsov" To: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Alexey Shvetsov" Message-ID: <1644323290.5a8b951a99b5d88c68c3bcfff07f8062cfc01055.alexxy@gentoo> Subject: [gentoo-commits] repo/gentoo:master commit in: sci-chemistry/gromacs/ X-VCS-Repository: repo/gentoo X-VCS-Files: sci-chemistry/gromacs/gromacs-2022.9999.ebuild sci-chemistry/gromacs/gromacs-2022_rc1.ebuild sci-chemistry/gromacs/gromacs-9999.ebuild X-VCS-Directories: sci-chemistry/gromacs/ X-VCS-Committer: alexxy X-VCS-Committer-Name: Alexey Shvetsov X-VCS-Revision: 5a8b951a99b5d88c68c3bcfff07f8062cfc01055 X-VCS-Branch: master Date: Tue, 8 Feb 2022 12:28:24 +0000 (UTC) Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-commits@lists.gentoo.org X-Auto-Response-Suppress: DR, RN, NRN, OOF, AutoReply X-Archives-Salt: ffafe6b9-e4ee-4a16-99b6-712fab5b8fe1 X-Archives-Hash: 2327730397d392b513795bd9d3e9bd80 commit: 5a8b951a99b5d88c68c3bcfff07f8062cfc01055 Author: Alexey Shvetsov gentoo org> AuthorDate: Tue Feb 8 12:27:13 2022 +0000 Commit: Alexey Shvetsov gentoo org> CommitDate: Tue Feb 8 12:28:10 2022 +0000 URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=5a8b951a sci-chemistry/gromacs: there no mdrun_only builds with gromacs 2022 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Alexey Shvetsov gentoo.org> sci-chemistry/gromacs/gromacs-2022.9999.ebuild | 36 +++----------------------- sci-chemistry/gromacs/gromacs-2022_rc1.ebuild | 32 ++--------------------- sci-chemistry/gromacs/gromacs-9999.ebuild | 36 +++----------------------- 3 files changed, 10 insertions(+), 94 deletions(-) diff --git a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild index 8b7107ecad96..65c3ef90d719 100644 --- a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild @@ -1,11 +1,11 @@ -# Copyright 1999-2021 Gentoo Authors +# Copyright 1999-2022 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=8 CMAKE_MAKEFILE_GENERATOR="ninja" -PYTHON_COMPAT=( python3_{8,9,10} ) +PYTHON_COMPAT=( python3_{8..10} ) DISTUTILS_USE_SETUPTOOLS=no DISTUTILS_SINGLE_IMPL=1 @@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi CDEPEND=" blas? ( virtual/blas ) - cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] ) + cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) @@ -51,7 +51,6 @@ CDEPEND=" sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= ${PYTHON_DEPS} - !sci-chemistry/gmxapi " BDEPEND="${CDEPEND} virtual/pkgconfig @@ -235,7 +234,7 @@ src_configure() { use opencl && gpu=( "-DGMX_GPU=OPENCL" ) mycmakeargs=( ${mycmakeargs_pre[@]} ${p} - -DGMX_MPI=OFF + -DGMX_MPI=$(usex mpi) -DGMX_THREAD_MPI=$(usex threads) -DGMXAPI=$(usex gmxapi) -DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) @@ -248,25 +247,6 @@ src_configure() { BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure [[ ${CHOST} != *-darwin* ]] || \ sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die - use mpi || continue - einfo "Configuring for ${x} precision with mpi" - mycmakeargs=( - ${mycmakeargs_pre[@]} ${p} - -DGMX_THREAD_MPI=OFF - -DGMX_MPI=ON - -DGMX_OPENMM=OFF - -DGMXAPI=OFF - "${opencl[@]}" - "${cuda[@]}" - -DGMX_BUILD_MDRUN_ONLY=ON - -DBUILD_SHARED_LIBS=OFF - -DGMX_BUILD_MANUAL=OFF - -DGMX_BINARY_SUFFIX="_mpi${suffix}" - -DGMX_LIBS_SUFFIX="_mpi${suffix}" - ) - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure - [[ ${CHOST} != *-darwin* ]] || \ - sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die done } @@ -286,10 +266,6 @@ src_compile() { BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake_src_compile manual fi - use mpi || continue - einfo "Compiling for ${x} precision with mpi" - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ - cmake_src_compile done } @@ -317,10 +293,6 @@ src_install() { newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf" fi fi - - use mpi || continue - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ - cmake_src_install done if use tng; then diff --git a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild b/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild index 4077cbb9e4d1..65c3ef90d719 100644 --- a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild +++ b/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild @@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi CDEPEND=" blas? ( virtual/blas ) - cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] ) + cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) @@ -51,7 +51,6 @@ CDEPEND=" sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= ${PYTHON_DEPS} - !sci-chemistry/gmxapi " BDEPEND="${CDEPEND} virtual/pkgconfig @@ -235,7 +234,7 @@ src_configure() { use opencl && gpu=( "-DGMX_GPU=OPENCL" ) mycmakeargs=( ${mycmakeargs_pre[@]} ${p} - -DGMX_MPI=OFF + -DGMX_MPI=$(usex mpi) -DGMX_THREAD_MPI=$(usex threads) -DGMXAPI=$(usex gmxapi) -DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) @@ -248,25 +247,6 @@ src_configure() { BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure [[ ${CHOST} != *-darwin* ]] || \ sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die - use mpi || continue - einfo "Configuring for ${x} precision with mpi" - mycmakeargs=( - ${mycmakeargs_pre[@]} ${p} - -DGMX_THREAD_MPI=OFF - -DGMX_MPI=ON - -DGMX_OPENMM=OFF - -DGMXAPI=OFF - "${opencl[@]}" - "${cuda[@]}" - -DGMX_BUILD_MDRUN_ONLY=ON - -DBUILD_SHARED_LIBS=OFF - -DGMX_BUILD_MANUAL=OFF - -DGMX_BINARY_SUFFIX="_mpi${suffix}" - -DGMX_LIBS_SUFFIX="_mpi${suffix}" - ) - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure - [[ ${CHOST} != *-darwin* ]] || \ - sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die done } @@ -286,10 +266,6 @@ src_compile() { BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake_src_compile manual fi - use mpi || continue - einfo "Compiling for ${x} precision with mpi" - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ - cmake_src_compile done } @@ -317,10 +293,6 @@ src_install() { newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf" fi fi - - use mpi || continue - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ - cmake_src_install done if use tng; then diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild index 8b7107ecad96..65c3ef90d719 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -1,11 +1,11 @@ -# Copyright 1999-2021 Gentoo Authors +# Copyright 1999-2022 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=8 CMAKE_MAKEFILE_GENERATOR="ninja" -PYTHON_COMPAT=( python3_{8,9,10} ) +PYTHON_COMPAT=( python3_{8..10} ) DISTUTILS_USE_SETUPTOOLS=no DISTUTILS_SINGLE_IMPL=1 @@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi CDEPEND=" blas? ( virtual/blas ) - cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] ) + cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) @@ -51,7 +51,6 @@ CDEPEND=" sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= ${PYTHON_DEPS} - !sci-chemistry/gmxapi " BDEPEND="${CDEPEND} virtual/pkgconfig @@ -235,7 +234,7 @@ src_configure() { use opencl && gpu=( "-DGMX_GPU=OPENCL" ) mycmakeargs=( ${mycmakeargs_pre[@]} ${p} - -DGMX_MPI=OFF + -DGMX_MPI=$(usex mpi) -DGMX_THREAD_MPI=$(usex threads) -DGMXAPI=$(usex gmxapi) -DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) @@ -248,25 +247,6 @@ src_configure() { BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure [[ ${CHOST} != *-darwin* ]] || \ sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die - use mpi || continue - einfo "Configuring for ${x} precision with mpi" - mycmakeargs=( - ${mycmakeargs_pre[@]} ${p} - -DGMX_THREAD_MPI=OFF - -DGMX_MPI=ON - -DGMX_OPENMM=OFF - -DGMXAPI=OFF - "${opencl[@]}" - "${cuda[@]}" - -DGMX_BUILD_MDRUN_ONLY=ON - -DBUILD_SHARED_LIBS=OFF - -DGMX_BUILD_MANUAL=OFF - -DGMX_BINARY_SUFFIX="_mpi${suffix}" - -DGMX_LIBS_SUFFIX="_mpi${suffix}" - ) - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure - [[ ${CHOST} != *-darwin* ]] || \ - sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die done } @@ -286,10 +266,6 @@ src_compile() { BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake_src_compile manual fi - use mpi || continue - einfo "Compiling for ${x} precision with mpi" - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ - cmake_src_compile done } @@ -317,10 +293,6 @@ src_install() { newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf" fi fi - - use mpi || continue - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ - cmake_src_install done if use tng; then