diff --git a/science/gromacs/Makefile b/science/gromacs/Makefile index 82709e104eb3..6a48218edb82 100644 --- a/science/gromacs/Makefile +++ b/science/gromacs/Makefile @@ -1,99 +1,100 @@ PORTNAME= gromacs -DISTVERSION= 2022.2 -PORTREVISION= 1 +DISTVERSION= 2022.3 CATEGORIES= science MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/ MAINTAINER= yuri@FreeBSD.org COMMENT= Compute molecular dynamics LICENSE= LGPL21 LICENSE_FILE= ${WRKSRC}/COPYING BROKEN_i386= undefined reference to `__atomic_load' and `__atomic_compare_exchange' #` BUILD_DEPENDS= boost-libs>=1.44:devel/boost-libs LIB_DEPENDS= libhwloc.so:devel/hwloc2 USES= cmake compiler:c++17-lang fortran gnome perl5 pkgconfig python:build shebangfix xorg USE_GNOME= libxml2 USE_LDCONFIG= yes SHEBANG_FILES= admin/*.sh scripts/*.pl scripts/*.sh src/gromacs/selection/*.sh bash_CMD= ${SH} CMAKE_OFF= GMX_USE_RDTSCP \ USE_PYTHON_SCRIPTS CMAKE_ARGS= -DPython3_EXECUTABLE=${PYTHON_CMD} +TEST_TARGET= check + OPTIONS_DEFINE= ATLAS FLOAT LEGACY OPENCL OPENMP SIMD X11 OPTIONS_SINGLE= MP OPTIONS_SINGLE_MP= NOMP MPICH OPENMPI THREAD_MPI OPTIONS_DEFAULT= LEGACY OPENMP THREAD_MPI X11 # FLOAT should not a default because science/votca needs double precision. This is likely the same for many other uses. OPTIONS_SUB= yes ATLAS_DESC= Use ATLAS for BLAS and LAPACK ATLAS_USES= blaslapack:atlas ATLAS_USES_OFF= blaslapack ATLAS_CMAKE_ON= -DBLAS_LIBRARIES:FILEPATH="${LOCALBASE}/lib/libcblas.so;${LOCALBASE}/lib/libf77blas.so" \ -DLAPACK_LIBRARIES:FILEPATH="${LOCALBASE}/lib/libalapack.so" ATLAS_CMAKE_OFF= -DBLAS_LIBRARIES:FILEPATH="${LOCALBASE}/lib/libblas.so" \ -DLAPACK_LIBRARIES:FILEPATH="${LOCALBASE}/lib/liblapack.so" FLOAT_DESC= Use single instead of double precision FLOAT_BUILD_DEPENDS= fftw3>0:math/fftw3 FLOAT_LIB_DEPENDS= libfftw3f.so:math/fftw3-float FLOAT_LIB_DEPENDS_OFF= libfftw3.so:math/fftw3 FLOAT_CMAKE_ON= -DGMX_DOUBLE:BOOL=OFF FLOAT_CMAKE_OFF= -DGMX_DOUBLE:BOOL=ON FLOAT_PLIST_SUB= SUFFIX_D="" FLOAT_PLIST_SUB_OFF= SUFFIX_D="_d" LEGACY_DESC= Install legacy API # expected by science/votca LEGACY_CMAKE_BOOL= GMX_INSTALL_LEGACY_API OPENCL_CMAKE_BOOL= GMX_USE_OPENCL OPENCL_CMAKE_ON= -DGMX_GPU:STRING=OpenCL # one of: OFF, CUDA, OpenCL, SYCL OPENCL_CMAKE_OFF= -DGMX_GPU:STRING=OFF OPENCL_LIB_DEPENDS= libOpenCL.so:devel/ocl-icd OPENMP_CMAKE_ON= -DGMX_CXX11:BOOL=OFF OPENMP_CMAKE_OFF= -DGMX_OPENMP:BOOL=OFF SIMD_CMAKE_OFF= -DGMX_SIMD:STRING="None" X11_USE= XORG=ice,sm,xext,x11 X11_CMAKE_BOOL= GMX_X11 MP_DESC= Multiprocessing NOMP_DESC= No multiprocessing support NOMP_PLIST_SUB= SUFFIX_MPI="" MPICH_LIB_DEPENDS= libmpich.so:net/mpich MPICH_CMAKE_ON= -DGMX_MPI:BOOL=ON \ -DMPI_C_COMPILER:FILEPATH="${LOCALBASE}/bin/mpicc" MPICH_PLIST_SUB= SUFFIX_MPI="_mpi" OPENMPI_BUILD_DEPENDS= openmpi>0:net/openmpi OPENMPI_RUN_DEPENDS= openmpi>0:net/openmpi OPENMPI_CMAKE_ON= -DGMX_MPI:BOOL=ON \ -DMPI_C_COMPILER:FILEPATH="${LOCALBASE}/mpi/openmpi/bin/mpicc" OPENMPI_PLIST_SUB= SUFFIX_MPI="_mpi" THREAD_MPI_DESC= Build a thread-MPI-based multithreaded version of GROMACS THREAD_MPI_CMAKE_BOOL= GMX_THREAD_MPI THREAD_MPI_PLIST_SUB= SUFFIX_MPI="" post-patch: @${FIND} ${WRKSRC} -name "CMakeLists.txt" | ${XARGS} \ ${REINPLACE_CMD} -e \ 's|share/man|man| ; \ /pkgconfig/s|LIB_INSTALL_DIR}|CMAKE_INSTALL_PREFIX}/libdata|' @${FIND} ${WRKSRC} -name "GMXRC.*" | ${XARGS} ${REINPLACE_CMD} -e \ 's|LDLIB/pkgconfig|LDLIB/../libdata/pkgconfig| ; \ s|LDLIB}/pkgconfig|LDLIB}/../libdata/pkgconfig|' @${REINPLACE_CMD} -e '/CMAKE_REQUIRED_LIBRARIES/d' \ ${WRKSRC}/cmake/gmxTestdlopen.cmake .include diff --git a/science/gromacs/distinfo b/science/gromacs/distinfo index ab6f4ac2c311..145d54f6e790 100644 --- a/science/gromacs/distinfo +++ b/science/gromacs/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1655481665 -SHA256 (gromacs-2022.2.tar.gz) = 656404f884d2fa2244c97d2a5b92af148d0dbea94ad13004724b3fcbf45e01bf -SIZE (gromacs-2022.2.tar.gz) = 40350604 +TIMESTAMP = 1662435505 +SHA256 (gromacs-2022.3.tar.gz) = 14cfb130ddaf8f759a3af643c04f5a0d0d32b09bc3448b16afa5b617f5e35dae +SIZE (gromacs-2022.3.tar.gz) = 40359623