diff options
Diffstat (limited to 'science/gromacs/Makefile')
| -rw-r--r-- | science/gromacs/Makefile | 64 |
1 files changed, 36 insertions, 28 deletions
diff --git a/science/gromacs/Makefile b/science/gromacs/Makefile index a67b8f17127..7bcf303f902 100644 --- a/science/gromacs/Makefile +++ b/science/gromacs/Makefile @@ -2,17 +2,17 @@ # $FreeBSD$ PORTNAME= gromacs -PORTVERSION= 5.0.6 -PORTREVISION= 12 +DISTVERSION= 2018.1 CATEGORIES= science MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/ -MAINTAINER= ports@FreeBSD.org +MAINTAINER= yuri@FreeBSD.org COMMENT= Compute molecular dynamics LICENSE= LGPL21 BUILD_DEPENDS= boost-libs>=1.44:devel/boost-libs +LIB_DEPENDS= libhwloc.so:devel/hwloc USES= cmake fortran perl5 pkgconfig shebangfix SHEBANG_FILES= admin/*.sh scripts/*.pl scripts/*.sh src/gromacs/selection/*.sh @@ -22,10 +22,10 @@ CMAKE_ARGS= -DGMX_USE_RDTSCP:BOOL=OFF \ -DUSE_PYTHON_SCRIPTS:BOOL=OFF USE_LDCONFIG= yes -OPTIONS_DEFINE= ATLAS FLOAT OPENMP SIMD X11 -OPTIONS_RADIO= MPI -OPTIONS_RADIO_MPI= MPICH2 OPENMPI -OPTIONS_DEFAULT= FLOAT OPENMP X11 +OPTIONS_DEFINE= ATLAS FLOAT OPENCL OPENMP SIMD X11 +OPTIONS_SINGLE= MP +OPTIONS_SINGLE_MP= NOMP MPICH2 OPENMPI THREAD_MPI +OPTIONS_DEFAULT= FLOAT OPENMP THREAD_MPI X11 OPTIONS_SUB= yes ATLAS_DESC= Use ATLAS for BLAS and LAPACK @@ -35,40 +35,48 @@ ATLAS_CMAKE_ON= -DBLAS_LIBRARIES:FILEPATH="${LOCALBASE}/lib/libcblas.so;${LOCAL -DLAPACK_LIBRARIES:FILEPATH="${LOCALBASE}/lib/libalapack.so" ATLAS_CMAKE_OFF= -DBLAS_LIBRARIES:FILEPATH="${LOCALBASE}/lib/libblas.so" \ -DLAPACK_LIBRARIES:FILEPATH="${LOCALBASE}/lib/liblapack.so" + FLOAT_DESC= Use single instead of double precision FLOAT_BUILD_DEPENDS= fftw3>0:math/fftw3 FLOAT_LIB_DEPENDS= libfftw3f.so:math/fftw3-float FLOAT_LIB_DEPENDS_OFF= libfftw3.so:math/fftw3 FLOAT_CMAKE_ON= -DGMX_DOUBLE:BOOL=OFF FLOAT_CMAKE_OFF= -DGMX_DOUBLE:BOOL=ON -MPICH2_LIB_DEPENDS= libmpich.so:net/mpich2 -MPICH2_CMAKE_ON= -DMPI_C_COMPILER:FILEPATH="${LOCALBASE}/bin/mpicc" +FLOAT_PLIST_SUB= SUFFIX_D="" +FLOAT_PLIST_SUB_OFF= SUFFIX_D="_d" + +OPENCL_CMAKE_BOOL= GMX_USE_OPENCL GMX_GPU +OPENCL_LIB_DEPENDS= libOpenCL.so:devel/ocl-icd + OPENMP_USES= compiler:openmp OPENMP_CMAKE_ON= -DGMX_CXX11:BOOL=OFF OPENMP_CMAKE_OFF= -DGMX_OPENMP:BOOL=OFF -OPENMPI_BUILD_DEPENDS= openmpi>0:net/openmpi -OPENMPI_RUN_DEPENDS= openmpi>0:net/openmpi -OPENMPI_CMAKE_ON= -DMPI_C_COMPILER:FILEPATH="${LOCALBASE}/mpi/openmpi/bin/mpicc" + SIMD_CMAKE_OFF= -DGMX_SIMD:STRING="None" -X11_USE= XORG=xext,x11 + +X11_USE= XORG=ice,sm,xext,x11 X11_CMAKE_ON= -DGMX_X11:BOOL=ON X11_CMAKE_OFF= -DGMX_X11:BOOL=OFF -.include <bsd.port.options.mk> - -.if ${PORT_OPTIONS:MFLOAT} -PLIST_SUB+= SUFFIX_D="" -.else -PLIST_SUB+= SUFFIX_D="_d" -.endif - -.if ${PORT_OPTIONS:MMPICH2} || ${PORT_OPTIONS:MOPENMPI} -CMAKE_ARGS+= -DGMX_MPI:BOOL=ON -PLIST_SUB+= SUFFIX_MPI="_mpi" -.else -CMAKE_ARGS+= -DGMX_MPI:BOOL=OFF -PLIST_SUB+= SUFFIX_MPI="" -.endif +MP_DESC= Multiprocessing + +NOMP_DESC= No multiprocessing support +NOMP_PLIST_SUB= SUFFIX_MPI="" + +MPICH2_LIB_DEPENDS= libmpich.so:net/mpich2 +MPICH2_CMAKE_ON= -DGMX_MPI:BOOL=ON \ + -DMPI_C_COMPILER:FILEPATH="${LOCALBASE}/bin/mpicc" +MPICH2_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} \ |