commit: 622cca8abb489eef26c6142f5ed663d707fde6b9 Author: Christoph Junghans <ottxor <AT> gentoo <DOT> org> AuthorDate: Sun Mar 8 00:06:35 2015 +0000 Commit: Christoph Junghans <ottxor <AT> gentoo <DOT> org> CommitDate: Sun Mar 8 00:06:35 2015 +0000 URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=622cca8a
removed openmm build Package-Manager: portage-2.2.14 sci-chemistry/gromacs/ChangeLog | 4 ++++ sci-chemistry/gromacs/gromacs-4.6.9999.ebuild | 27 ++------------------------- sci-chemistry/gromacs/metadata.xml | 1 - 3 files changed, 6 insertions(+), 26 deletions(-) diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog index 5acf30f..1e2a646 100644 --- a/sci-chemistry/gromacs/ChangeLog +++ b/sci-chemistry/gromacs/ChangeLog @@ -2,6 +2,10 @@ # Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ + 08 Mar 2015; Christoph Junghans <[email protected]> gromacs-4.6.9999.ebuild, + metadata.xml: + removed openmm build + 31 Jan 2015; Christoph Junghans <[email protected]> gromacs-4.6.9999.ebuild, gromacs-5.0.9999.ebuild, gromacs-9999.ebuild, metadata.xml: Switch to CPU_FLAGS_X86 (bug #538268) diff --git a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild index e8ac17c..3b8475a 100644 --- a/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-4.6.9999.ebuild @@ -44,7 +44,7 @@ HOMEPAGE="http://www.gromacs.org/"; # 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="X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmm openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" +IUSE="X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmp +single-precision test +threads zsh-completion ${ACCE_IUSE}" CDEPEND=" X? ( @@ -58,11 +58,7 @@ CDEPEND=" gsl? ( sci-libs/gsl ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) - mpi? ( virtual/mpi ) - openmm? ( - >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 - sci-libs/openmm[cuda,opencl] - )" + mpi? ( virtual/mpi )" DEPEND="${CDEPEND} virtual/pkgconfig ${LIVE_DEPEND} @@ -72,7 +68,6 @@ RDEPEND="${CDEPEND}" REQUIRED_USE=" || ( single-precision double-precision ) cuda? ( single-precision ) - openmm? ( single-precision ) mkl? ( !blas !fftw !lapack )" DOCS=( AUTHORS README ) @@ -191,15 +186,6 @@ src_configure() { "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" -DGMX_BINARY_SUFFIX="${suffix}" -DGMX_LIBS_SUFFIX="${suffix}" ) BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure - if [[ ${x} = float ]] && use openmm; then - einfo "Configuring for openmm build" - mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=OFF - -DGMX_THREAD_MPI=OFF -DGMX_GPU=OFF -DGMX_OPENMM=ON - -DOpenMM_PLUGIN_DIR="${EPREFIX}/usr/$(get_libdir)/plugins" - -DGMX_BINARY_SUFFIX="_openmm" -DGMX_LIBS_SUFFIX="_openmm" ) - BUILD_DIR="${WORKDIR}/${P}_openmm" \ - OPENMM_ROOT_DIR="${EPREFIX}/usr" cmake-utils_src_configure - fi use mpi || continue einfo "Configuring for ${x} precision with mpi" mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_THREAD_MPI=OFF @@ -214,11 +200,6 @@ src_compile() { einfo "Compiling for ${x} precision" BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile - if [[ ${x} = float ]] && use openmm; then - einfo "Compiling for openmm build" - BUILD_DIR="${WORKDIR}/${P}_openmm"\ - cmake-utils_src_compile mdrun - fi use mpi || continue einfo "Compiling for ${x} precision with mpi" BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ @@ -237,10 +218,6 @@ src_install() { for x in ${GMX_DIRS}; do BUILD_DIR="${WORKDIR}/${P}_${x}" \ cmake-utils_src_install - if [[ ${x} = float ]] && use openmm; then - BUILD_DIR="${WORKDIR}/${P}_openmm" \ - DESTDIR="${D}" cmake-utils_src_make install-mdrun - fi #manual can only be build after gromacs was installed once in image if use doc && [[ $PV = *9999* && ! -d ${WORKDIR}/manual_build ]]; then mycmakeargs=( -DGMXBIN="${ED}"/usr/bin -DGMXSRC="${WORKDIR}/${P}" ) diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml index 8a5c745..30ce22a 100644 --- a/sci-chemistry/gromacs/metadata.xml +++ b/sci-chemistry/gromacs/metadata.xml @@ -15,7 +15,6 @@ <flag name="make-symlinks">Create symbolic links for pre-5.0 binary names</flag> <!-- acceleration optimization flags --> <flag name="offensive">Enable gromacs partly offensive quotes</flag> - <flag name="openmm">Add acceleration through <pkg>sci-libs/openmm</pkg></flag> <flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag> </use> </pkgmetadata>
