diff --git a/science/gromacs/Makefile b/science/gromacs/Makefile index 60d8a4dd052f..b3d436050e5b 100644 --- a/science/gromacs/Makefile +++ b/science/gromacs/Makefile @@ -1,128 +1,123 @@ PORTNAME= gromacs -DISTVERSION= 2024.2 +DISTVERSION= 2024.3 CATEGORIES= science MASTER_SITES= https://ftp.gromacs.org/pub/gromacs/ DISTFILES= ${DISTNAME}${EXTRACT_SUFX} # only for googletest MAINTAINER= yuri@FreeBSD.org COMMENT= Compute molecular dynamics WWW= https://www.gromacs.org/ 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 USES= cmake compiler:c++17-lang gnome pathfix perl5 pkgconfig \ python:build shebangfix USE_GNOME= libxml2 USE_LDCONFIG= yes USE_GITHUB= nodefault -GH_TUPLE= google:googletest:v1.13.0:googletest SHEBANG_FILES= admin/*.sh scripts/*.pl scripts/*.sh src/gromacs/selection/*.sh bash_CMD= ${SH} CMAKE_OFF= GMX_USE_RDTSCP \ USE_PYTHON_SCRIPTS CMAKE_ARGS= -DPython_EXECUTABLE=${PYTHON_CMD} \ -DPython3_EXECUTABLE=${PYTHON_CMD} TEST_TARGET= check OPTIONS_DEFINE= ATLAS FLOAT HWLOC LEGACY SIMD OPTIONS_SINGLE= MP OPENCL OPTIONS_SINGLE_MP= NOMP MPICH OPENMPI THREAD_MPI OPTIONS_SINGLE_OPENCL= OPENCL_NONE OPENCL_ICD OPENCL_SYCL OPTIONS_DEFAULT= HWLOC LEGACY OPENCL_NONE THREAD_MPI # FLOAT should not be a default because science/votca needs double precision. This is likely the same for many other uses. OPTIONS_SUB= yes .if exists(/usr/include/omp.h) OPTIONS_DEFINE+= OPENMP OPTIONS_DEFAULT+= OPENMP .else CMAKE_OFF+= GMX_OPENMP .endif ATLAS_DESC= Use ATLAS for BLAS and LAPACK ATLAS_USES= blaslapack:atlas ATLAS_USES_OFF= blaslapack ATLAS_CMAKE_ON= -DBLAS_LIBRARIES:FILEPATH="${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" HWLOC_DESC= Build with HWLOC2, portable hardware locality package HWLOC_CMAKE_BOOL= GMX_HWLOC HWLOC_LIB_DEPENDS= libhwloc.so:devel/hwloc2 LEGACY_DESC= Install legacy API # expected by science/votca LEGACY_CMAKE_BOOL= GMX_INSTALL_LEGACY_API OPENCL_NONE_DESC= No OpenCL OPENCL_NONE_CMAKE_ON= -DGMX_GPU:STRING=OFF # one of: OFF, CUDA, OpenCL, SYCL OPENCL_ICD_DESC= OpenCL via Installable Client Driver OPENCL_ICD_CMAKE_ON= -DGMX_GPU:STRING=OpenCL -DGMX_GPU:STRING=OpenCL OPENCL_ICD_LIB_DEPENDS= libOpenCL.so:devel/ocl-icd \ libclFFT.so:math/clfft OPENCL_ICD_IMPLIES= FLOAT OPENCL_SYCL_DESC= OpenCL via the OpenSYCL implementation of SYCL OPENCL_SYCL_USES= localbase OPENCL_SYCL_CMAKE_ON= -DGMX_GPU:STRING=OpenCL -DGMX_GPU:STRING=SYCL -DGMX_SYCL_HIPSYCL=ON OPENCL_SYCL_LIB_DEPENDS= libhipSYCL-rt.so:lang/opensycl OPENCL_SYCL_IMPLIES= FLOAT OPENCL_SYCL_BROKEN= configure uses a wrong namespace to find CYCL, see https://gitlab.com/gromacs/gromacs/-/issues/4838 SIMD_CMAKE_OFF= -DGMX_SIMD:STRING="None" SIMD_CMAKE_ON= -DGMX_SIMD:STRING="AUTO" 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="${LOCALBASE}/bin/mpicc" MPICH_PLIST_SUB= SUFFIX_MPI="_mpi" OPENMP_CMAKE_BOOL= GMX_OPENMP OPENMPI_BUILD_DEPENDS= openmpi>0:net/openmpi OPENMPI_RUN_DEPENDS= openmpi>0:net/openmpi OPENMPI_CMAKE_ON= -DGMX_MPI:BOOL=ON \ -DMPI_C_COMPILER:FILEPATH="${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-extract: # replace outdated bundled googletest with a newer version to fix tests build, see https://gitlab.com/gromacs/gromacs/-/issues/4825 - @${RM} -r ${WRKSRC}/src/external/googletest - @${RLN} ${WRKSRC_googletest} ${WRKSRC}/src/external/googletest - post-patch: @${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 -# tests fail to compile, see https://gitlab.com/gromacs/gromacs/-/issues/5046 +# tests fail to compile, see https://gitlab.com/gromacs/gromacs/-/issues/5141 .include diff --git a/science/gromacs/distinfo b/science/gromacs/distinfo index 02919da2bde2..1738818371f6 100644 --- a/science/gromacs/distinfo +++ b/science/gromacs/distinfo @@ -1,5 +1,3 @@ -TIMESTAMP = 1715436343 -SHA256 (gromacs-2024.2.tar.gz) = 802a7e335f2e895770f57b159e4ec368ebb0ff2ce6daccf706c6e8025c36852b -SIZE (gromacs-2024.2.tar.gz) = 42367929 -SHA256 (google-googletest-v1.13.0_GH0.tar.gz) = ad7fdba11ea011c1d925b3289cf4af2c66a352e18d4c7264392fead75e919363 -SIZE (google-googletest-v1.13.0_GH0.tar.gz) = 862871 +TIMESTAMP = 1725918871 +SHA256 (gromacs-2024.3.tar.gz) = bbda056ee59390be7d58d84c13a9ec0d4e3635617adf2eb747034922cba1f029 +SIZE (gromacs-2024.3.tar.gz) = 42373103