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PORTNAME= gromacs
DISTVERSION= 2025.4
PORTREVISION= 1
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 \
https://gitlab.com/gromacs/gromacs \
https://github.com/gromacs/gromacs
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= liblmfit.so:math/lmfit \
libmuparser.so:math/muparser
# TODO tng
USES= cmake compiler:c++17-lang pathfix perl5 pkgconfig \
python:build shebangfix
USE_LDCONFIG= yes
USE_GITHUB= nodefault
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=${PYTHON_CMD} \
-DGMX_USE_MUPARSER=EXTERNAL \
-DGMX_USE_PLUMED=ON \
-DGMX_USE_LMFIT=EXTERNAL
TEST_TARGET= check
OPTIONS_DEFINE= ATLAS FLOAT HWLOC LEGACY SIMD
OPTIONS_SINGLE= MP OPENCL
OPTIONS_SINGLE_MP= NOMP MPICH OPENMPI THREAD_MPI
OPTIONS_SINGLE_OPENCL= OPENCL_NONE OPENCL_ICD OPENCL_SYCL
OPTIONS_DEFAULT= HWLOC LEGACY OPENCL_NONE THREAD_MPI # FLOAT should not be a default because science/votca needs double precision. This is likely the same for many other uses.
OPTIONS_SUB= yes
.if exists(/usr/include/omp.h)
OPTIONS_DEFINE+= OPENMP
OPTIONS_DEFAULT+= OPENMP
.else
CMAKE_OFF+= GMX_OPENMP
.endif
ATLAS_DESC= Use ATLAS for BLAS and LAPACK
ATLAS_USES= blaslapack:atlas
ATLAS_USES_OFF= blaslapack
ATLAS_CMAKE_ON= -DBLAS_LIBRARIES:FILEPATH="${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-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 as of 2025.3: 100% tests passed, 0 tests failed out of 92
# 2025.4: tests fail to compile: https://gitlab.com/gromacs/gromacs/-/issues?show=eyJpaWQiOiI1NTAxIiwiZnVsbF9wYXRoIjoiZ3JvbWFjcy9ncm9tYWNzIiwiaWQiOjE3NzU1MDUzMn0%3D
.include <bsd.port.mk>
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