BDEPEND=X? ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE ) blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) lmfit? ( sci-libs/lmfit:= ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi ) python_single_target_python3_8? ( >=dev-lang/python-3.8.12_p1-r1:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.9-r1:3.9 ) !sci-chemistry/gmxapi virtual/pkgconfig build-manual? ( app-doc/doxygen python_single_target_python3_8? ( dev-python/sphinx[python_targets_python3_8(-)] ) python_single_target_python3_9? ( dev-python/sphinx[python_targets_python3_9(-)] ) media-gfx/mscgen media-gfx/graphviz dev-texlive/texlive-latex dev-texlive/texlive-latexextra media-gfx/imagemagick ) dev-util/ninja >=dev-util/cmake-3.20.5 python_single_target_python3_8? ( >=dev-lang/python-3.8.12_p1-r1:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.9-r1:3.9 )
DEFINED_PHASES=compile configure install postinst prepare pretend setup test unpack
DESCRIPTION=The ultimate molecular dynamics simulation package
EAPI=8
HOMEPAGE=http://www.gromacs.org/
INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
IUSE=X blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +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_8 python_single_target_python3_9
KEYWORDS=amd64 arm ~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=X? ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE ) blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) lmfit? ( sci-libs/lmfit:= ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi ) python_single_target_python3_8? ( >=dev-lang/python-3.8.12_p1-r1:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.9-r1:3.9 ) !sci-chemistry/gmxapi python_single_target_python3_8? ( >=dev-lang/python-3.8.12_p1-r1:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.9-r1:3.9 )
REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) cuda? ( !opencl ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_8 python_single_target_python3_9 ) ^^ ( python_single_target_python3_8 python_single_target_python3_9 )
RESTRICT=!test? ( test )
SLOT=0/2021.3
SRC_URI=http://ftp.gromacs.org/gromacs/gromacs-2021.3.tar.gz doc? ( https://ftp.gromacs.org/manual/manual-2021.3.pdf ) test? ( http://ftp.gromacs.org/regressiontests/regressiontests-2021.3.tar.gz )
_eclasses_=toolchain-funcs	badd6e329e1f3e6bee99b35bf8763ce8	multilib	de4beb52bfa93c4c5d96792a6b5e1784	bash-completion-r1	d3a60385655d9b402be765a6de333245	flag-o-matic	d5e1306543bc457213f68bb18f830d14	multiprocessing	61c959fc55c15c00bbb1079d6a71370b	ninja-utils	a4dab848a4490e8e48cf0baab3e61bc2	xdg-utils	4f29a8b760a594a212abe9c2ba957c31	cmake	11fee991ab428a3370e5c20fa8231fb6	cuda	8d9c9803e990e31a336935435383ac43	python-utils-r1	7ec9eb6bbbeccd424c0430368962d272	python-single-r1	9783802d3840cbbd78c02b313df760cc	distutils-r1	f57fddd704fa9e86e732403aaa7ab164	readme.gentoo-r1	eebd0164fe61f4f7b64a683e83fdceb1
_md5_=25e164273615d4917aaeea1c14427552