Index: head/science/gromacs/Makefile =================================================================== --- head/science/gromacs/Makefile (revision 558340) +++ head/science/gromacs/Makefile (revision 558341) @@ -1,94 +1,98 @@ # Created by: Stephen Montgomery-Smith # $FreeBSD$ PORTNAME= gromacs DISTVERSION= 2020.4 +PORTREVISION= 1 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/hwloc USES= cmake compiler:c++14-lang fortran gnome perl5 pkgconfig shebangfix xorg SHEBANG_FILES= admin/*.sh scripts/*.pl scripts/*.sh src/gromacs/selection/*.sh bash_CMD= ${SH} USE_GNOME= libxml2 CMAKE_OFF= GMX_USE_RDTSCP \ USE_PYTHON_SCRIPTS USE_LDCONFIG= yes -OPTIONS_DEFINE= ATLAS FLOAT OPENCL OPENMP SIMD X11 +OPTIONS_DEFINE= ATLAS FLOAT LEGACY OPENCL OPENMP SIMD X11 OPTIONS_SINGLE= MP OPTIONS_SINGLE_MP= NOMP MPICH OPENMPI THREAD_MPI -OPTIONS_DEFAULT= FLOAT OPENMP THREAD_MPI X11 +OPTIONS_DEFAULT= FLOAT LEGACY OPENMP THREAD_MPI X11 OPTIONS_SUB= yes ATLAS_DESC= Use ATLAS for BLAS and LAPACK ATLAS_USES= blaslapack:atlas ATLAS_USES_OFF= blaslapack ATLAS_CMAKE_ON= -DBLAS_LIBRARIES:FILEPATH="${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 GMX_GPU 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_DESC= Parallel processing support via MPICH 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 Index: head/science/gromacs/pkg-plist =================================================================== --- head/science/gromacs/pkg-plist (revision 558340) +++ head/science/gromacs/pkg-plist (revision 558341) @@ -1,594 +1,672 @@ bin/GMXRC bin/GMXRC.bash bin/GMXRC.csh bin/GMXRC.zsh bin/demux.pl bin/gmx%%SUFFIX_MPI%%%%SUFFIX_D%% bin/gmx-completion-gmx%%SUFFIX_MPI%%%%SUFFIX_D%%.bash bin/gmx-completion.bash bin/xplor2gmx.pl include/gmxapi/compat/mdparams.h include/gmxapi/compat/tpr.h include/gmxapi/context.h include/gmxapi/exceptions.h include/gmxapi/gmxapi.h include/gmxapi/gmxapicompat.h include/gmxapi/gromacsfwd.h include/gmxapi/md.h include/gmxapi/md/mdmodule.h include/gmxapi/md/mdsignals.h include/gmxapi/session.h include/gmxapi/session/resources.h include/gmxapi/status.h include/gmxapi/system.h include/gmxapi/version.h +%%LEGACY%%include/gromacs/analysisdata.h +%%LEGACY%%include/gromacs/analysisdata/abstractdata.h +%%LEGACY%%include/gromacs/analysisdata/analysisdata.h +%%LEGACY%%include/gromacs/analysisdata/arraydata.h +%%LEGACY%%include/gromacs/analysisdata/dataframe.h +%%LEGACY%%include/gromacs/analysisdata/datamodule.h +%%LEGACY%%include/gromacs/analysisdata/modules/average.h +%%LEGACY%%include/gromacs/analysisdata/modules/displacement.h +%%LEGACY%%include/gromacs/analysisdata/modules/histogram.h +%%LEGACY%%include/gromacs/analysisdata/modules/lifetime.h +%%LEGACY%%include/gromacs/analysisdata/modules/plot.h +%%LEGACY%%include/gromacs/fileio/confio.h +%%LEGACY%%include/gromacs/fileio/filetypes.h +%%LEGACY%%include/gromacs/fileio/oenv.h +%%LEGACY%%include/gromacs/fileio/pdbio.h +%%LEGACY%%include/gromacs/fileio/tpxio.h +%%LEGACY%%include/gromacs/fileio/trxio.h include/gromacs/math/do_fit.h include/gromacs/math/functions.h include/gromacs/math/units.h include/gromacs/math/utilities.h include/gromacs/math/vec.h include/gromacs/math/vectypes.h +%%LEGACY%%include/gromacs/mdtypes/inputrec.h +%%LEGACY%%include/gromacs/mdtypes/md_enums.h +%%LEGACY%%include/gromacs/options.h +%%LEGACY%%include/gromacs/options/abstractoption.h +%%LEGACY%%include/gromacs/options/basicoptions.h +%%LEGACY%%include/gromacs/options/filenameoption.h +%%LEGACY%%include/gromacs/options/filenameoptionmanager.h +%%LEGACY%%include/gromacs/options/ioptionsbehavior.h +%%LEGACY%%include/gromacs/options/ioptionscontainer.h +%%LEGACY%%include/gromacs/options/ioptionscontainerwithsections.h +%%LEGACY%%include/gromacs/options/ivaluestore.h 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+%%LEGACY%%include/gromacs/topology/forcefieldparameters.h +%%LEGACY%%include/gromacs/topology/idef.h +%%LEGACY%%include/gromacs/topology/ifunc.h +%%LEGACY%%include/gromacs/topology/index.h +%%LEGACY%%include/gromacs/topology/symtab.h +%%LEGACY%%include/gromacs/topology/topology.h +%%LEGACY%%include/gromacs/trajectory/trajectoryframe.h +%%LEGACY%%include/gromacs/trajectoryanalysis.h +%%LEGACY%%include/gromacs/trajectoryanalysis/analysismodule.h +%%LEGACY%%include/gromacs/trajectoryanalysis/analysissettings.h +%%LEGACY%%include/gromacs/trajectoryanalysis/cmdlinerunner.h +%%LEGACY%%include/gromacs/trajectoryanalysis/topologyinformation.h +%%LEGACY%%include/gromacs/utility/arrayref.h include/gromacs/utility/basedefinitions.h +%%LEGACY%%%%LEGACY%%include/gromacs/utility/baseversion.h +%%LEGACY%%%%LEGACY%%include/gromacs/utility/classhelpers.h include/gromacs/utility/current_function.h +%%LEGACY%%include/gromacs/utility/enumerationhelpers.h +%%LEGACY%%include/gromacs/utility/exceptions.h +%%LEGACY%%include/gromacs/utility/fileptr.h +%%LEGACY%%include/gromacs/utility/flags.h +%%LEGACY%%include/gromacs/utility/futil.h include/gromacs/utility/gmxassert.h +%%LEGACY%%include/gromacs/utility/pleasecite.h +%%LEGACY%%include/gromacs/utility/programcontext.h +%%LEGACY%%include/gromacs/utility/range.h include/gromacs/utility/real.h +%%LEGACY%%include/gromacs/utility/smalloc.h +%%LEGACY%%include/gromacs/utility/stringutil.h +%%LEGACY%%include/gromacs/utility/unique_cptr.h +%%LEGACY%%include/gromacs/version.h lib/libgmxapi%%SUFFIX_MPI%%.so lib/libgmxapi%%SUFFIX_MPI%%.so.0 lib/libgmxapi%%SUFFIX_MPI%%.so.0.1.0 lib/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.so lib/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5 lib/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5.0.0 libdata/pkgconfig/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.pc share/cmake/gmxapi/gmxapi-config-version.cmake share/cmake/gmxapi/gmxapi-config.cmake share/cmake/gmxapi/gmxapi-%%CMAKE_BUILD_TYPE%%.cmake share/cmake/gmxapi/gmxapi.cmake 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