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| author |   Alexey Shvetsov <alexxy@gentoo.org> | 2018-10-23 00:28:06 +0300 |
|---|---|---|
| committer | Alexey Shvetsov <alexxy@gentoo.org> | 2018-10-23 00:28:39 +0300 |
| commit | cd794bcbb79b594e8056e86af835aaac6e14ee2e (patch) | |
| tree | f39baf9724e97675d0668d468ca449d0fec43662 /sci-chemistry/gromacs/gromacs-9999.ebuild | |
| parent | sci-libs/lmfit: Add arm and x86 keywords (diff) | |
| download | gentoo-cd794bcbb79b594e8056e86af835aaac6e14ee2e.tar.gz gentoo-cd794bcbb79b594e8056e86af835aaac6e14ee2e.tar.bz2 gentoo-cd794bcbb79b594e8056e86af835aaac6e14ee2e.zip | |
sci-chemistry/gromacs: New beta version
Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
Package-Manager: Portage-2.3.51, Repoman-2.3.11
Diffstat (limited to 'sci-chemistry/gromacs/gromacs-9999.ebuild')
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-9999.ebuild | 26 |
1 files changed, 21 insertions, 5 deletions
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild index d1dccde65ebc..8a643e0fb30d 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -31,7 +31,7 @@ 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 +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}" +IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}" CDEPEND=" X? ( @@ -40,10 +40,12 @@ CDEPEND=" x11-libs/libICE ) blas? ( virtual/blas ) - cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 ) + cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 ) + opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0 ) - hwloc? ( <sys-apps/hwloc-2 ) + hwloc? ( sys-apps/hwloc ) lapack? ( virtual/lapack ) + lmfit? ( sci-libs/lmfit ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi ) " @@ -51,6 +53,8 @@ DEPEND="${CDEPEND} virtual/pkgconfig doc? ( app-doc/doxygen + dev-python/sphinx + media-gfx/mscgen dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick @@ -60,6 +64,7 @@ RDEPEND="${CDEPEND}" REQUIRED_USE=" || ( single-precision double-precision ) cuda? ( single-precision ) + cuda? ( !opencl ) mkl? ( !blas !fftw !lapack )" DOCS=( AUTHORS README ) @@ -144,8 +149,15 @@ src_configure() { fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) fi + if use lmfit; then + local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL ) + else + local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL ) + fi + mycmakeargs_pre+=( "${fft_opts[@]}" + "${lmfit_opts[@]}" -DGMX_X11=$(usex X) -DGMX_EXTERNAL_BLAS=$(usex blas) -DGMX_EXTERNAL_LAPACK=$(usex lapack) @@ -156,7 +168,6 @@ src_configure() { -DGMX_HWLOC=$(usex hwloc) -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" - -DGMX_LIB_INSTALL_DIR="$(get_libdir)" -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" -DBUILD_TESTING=$(usex test) -DGMX_BUILD_UNITTESTS=$(usex test) @@ -173,11 +184,15 @@ src_configure() { [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" local cuda=( "-DGMX_GPU=OFF" ) [[ ${x} = "float" ]] && use cuda && \ - cuda=( -DGMX_GPU=ON ) + cuda=( "-DGMX_GPU=ON" ) + local opencl=( "-DGMX_USE_OPENCL=OFF" ) + use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" ) mycmakeargs=( ${mycmakeargs_pre[@]} ${p} -DGMX_MPI=OFF -DGMX_THREAD_MPI=$(usex threads) + -DGMXAPI=$(usex gmxapi) + "${opencl[@]}" "${cuda[@]}" "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" -DGMX_BINARY_SUFFIX="${suffix}" @@ -193,6 +208,7 @@ src_configure() { -DGMX_THREAD_MPI=OFF -DGMX_MPI=ON ${cuda} -DGMX_OPENMM=OFF + -DGMXAPI=OFF -DGMX_BUILD_MDRUN_ONLY=ON -DBUILD_SHARED_LIBS=OFF -DGMX_BUILD_MANUAL=OFF |