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BDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/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-libs/caffe2[cuda=,opencl=] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 ) virtual/pkgconfig clang? ( >=sys-devel/clang-6:* ) build-manual? ( app-text/doxygen python_single_target_python3_10? ( dev-python/sphinx[python_targets_python3_10(-)] dev-python/sphinx-copybutton[python_targets_python3_10(-)] dev-python/sphinx-inline-tabs[python_targets_python3_10(-)] dev-python/sphinx-argparse[python_targets_python3_10(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_10(-)] ) python_single_target_python3_11? ( dev-python/sphinx[python_targets_python3_11(-)] dev-python/sphinx-copybutton[python_targets_python3_11(-)] dev-python/sphinx-inline-tabs[python_targets_python3_11(-)] dev-python/sphinx-argparse[python_targets_python3_11(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_11(-)] ) python_single_target_python3_12? ( dev-python/sphinx[python_targets_python3_12(-)] dev-python/sphinx-copybutton[python_targets_python3_12(-)] dev-python/sphinx-inline-tabs[python_targets_python3_12(-)] dev-python/sphinx-argparse[python_targets_python3_12(-)] dev-python/sphinxcontrib-autoprogram[python_targets_python3_12(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) app-alternatives/ninja >=dev-build/cmake-3.20.5
DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack
DESCRIPTION=The ultimate molecular dynamics simulation package
EAPI=8
HOMEPAGE=https://www.gromacs.org/
INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils
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 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 python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12
KEYWORDS=~amd64 -arm ~arm64 ~riscv -x86 ~amd64-linux ~x86-linux ~x64-macos
LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )
RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] ) opencl? ( virtual/opencl ) openmp? ( sys-devel/gcc[openmp] sys-devel/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-libs/caffe2[cuda=,opencl=] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_10? ( dev-lang/python:3.10 ) python_single_target_python3_11? ( dev-lang/python:3.11 ) python_single_target_python3_12? ( dev-lang/python:3.12 )
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_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12 )
RESTRICT=!test? ( test )
SLOT=0/2025.0_beta
SRC_URI=https://ftp.gromacs.org/gromacs/gromacs-2025.0-beta.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-2025.0-beta.pdf ) test? ( https://ftp.gromacs.org/regressiontests/regressiontests-2025.0-beta.tar.gz )
_eclasses_=toolchain-funcs d3d42b22a610ce81c267b644bcec9b87 multilib b2a329026f2e404e9e371097dda47f96 bash-completion-r1 767861f3744f589ee5291c1698b1c082 flag-o-matic f14aba975c94ccaa9f357a27e3b17ffe multiprocessing 1e32df7deee68372153dca65f4a7c21f ninja-utils 2df4e452cea39a9ec8fb543ce059f8d6 xdg-utils 42869b3c8d86a70ef3cf75165a395e09 cmake 10a50dfaf728b802fcfd37f8d0da9056 cuda 283d0f298f6c196c755a0f8d50daca85 out-of-source-utils dbf9e34ee8964084651e25907fa8f52c multibuild 4650a65187015567b4e041bb9bfdb364 python-utils-r1 2fee95c11e5f883024588d4837db6802 python-single-r1 47d8ac9be330c9366112b78fd4f8ce57 distutils-r1 bcc61b7696f06db333c2f2db1606ed76 readme.gentoo-r1 b045f3acf546393ab6b3170781875358
_md5_=b49b4ee3618457bebd9ce22701e3e85c
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