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# Created by: Stephen Montgomery-Smith <stephen@math.missouri.edu>
PORTNAME= gromacs
DISTVERSION= 2021.5
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/hwloc2
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= ${SH}
USE_GNOME= libxml2
CMAKE_OFF= GMX_USE_RDTSCP \
USE_PYTHON_SCRIPTS
USE_LDCONFIG= yes
OPTIONS_DEFINE= ATLAS FLOAT LEGACY OPENCL OPENMP SIMD X11
OPTIONS_SINGLE= MP
OPTIONS_SINGLE_MP= NOMP MPICH OPENMPI THREAD_MPI
OPTIONS_DEFAULT= LEGACY OPENMP THREAD_MPI X11 # FLOAT should not a default because science/votca needs double precision. This is likely the same for many other uses.
OPTIONS_SUB= yes
ATLAS_DESC= Use ATLAS for BLAS and LAPACK
ATLAS_USES= blaslapack:atlas
ATLAS_USES_OFF= blaslapack
ATLAS_CMAKE_ON= -DBLAS_LIBRARIES:FILEPATH="${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 <bsd.port.mk>
|
