diff options
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-2022_rc1-r1.ebuild (renamed from sci-chemistry/gromacs/gromacs-2022_rc1.ebuild) | 18 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/metadata.xml | 2 |
2 files changed, 19 insertions, 1 deletions
diff --git a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild b/sci-chemistry/gromacs/gromacs-2022_rc1-r1.ebuild index 65c3ef90d719..347a8d4ac57e 100644 --- a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild +++ b/sci-chemistry/gromacs/gromacs-2022_rc1-r1.ebuild @@ -37,7 +37,7 @@ 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="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 ${ACCE_IUSE}" CDEPEND=" blas? ( virtual/blas ) @@ -54,6 +54,7 @@ CDEPEND=" " BDEPEND="${CDEPEND} virtual/pkgconfig + clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-doc/doxygen $(python_gen_cond_dep ' @@ -73,6 +74,7 @@ REQUIRED_USE=" doc? ( !build-manual ) cuda? ( single-precision ) cuda? ( !opencl ) + clang-cuda? ( clang cuda ) mkl? ( !blas !fftw !lapack ) ${PYTHON_REQUIRED_USE}" @@ -114,6 +116,19 @@ src_prepare() { xdg_environment_reset #591952 + # we can use clang as default + if use clang && ! tc-is-clang ; then + export CC=${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 @@ -231,6 +246,7 @@ 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 cuda-clang && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" ) use opencl && gpu=( "-DGMX_GPU=OPENCL" ) mycmakeargs=( ${mycmakeargs_pre[@]} ${p} diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml index 0b64bbe8abdd..44ddb19d1d9d 100644 --- a/sci-chemistry/gromacs/metadata.xml +++ b/sci-chemistry/gromacs/metadata.xml @@ -11,6 +11,8 @@ </maintainer> <use> <flag name="build-manual">Build manual instead of downloading it</flag> + <flag name="clang">Build gromacs with Clang instead of default compiler</flag> + <flag name="clang-cuda">Use clang for cuda units compilation</flag> <flag name="cuda">Enable cuda non-bonded kernels</flag> <flag name="double-precision">More precise calculations at the expense of speed</flag> <flag name="gmxapi">Add support for gmxapi library</flag> |