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# Created by: Stephen Montgomery-Smith <stephen@math.missouri.edu>
# $FreeBSD$
PORTNAME= gromacs
PORTVERSION= 5.0.6
PORTREVISION= 8
CATEGORIES= science
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
MAINTAINER= ports@FreeBSD.org
COMMENT= Compute molecular dynamics
LICENSE= LGPL21
BUILD_DEPENDS= boost-libs>=1.44:devel/boost-libs
USES= cmake fortran perl5 pkgconfig shebangfix
SHEBANG_FILES= admin/*.sh scripts/*.pl scripts/*.sh src/gromacs/selection/*.sh
bash_CMD= ${SH}
USE_GNOME= libxml2
CMAKE_ARGS= -DGMX_USE_RDTSCP:BOOL=OFF \
-DUSE_PYTHON_SCRIPTS:BOOL=OFF
USE_LDCONFIG= yes
OPTIONS_DEFINE= ATLAS FLOAT OPENMP SIMD X11
OPTIONS_RADIO= MPI
OPTIONS_RADIO_MPI= MPICH2 OPENMPI
OPTIONS_DEFAULT= FLOAT OPENMP X11
OPTIONS_SUB= yes
ATLAS_DESC= Use ATLAS for BLAS and LAPACK
ATLAS_USES= blaslapack:atlas
ATLAS_USES_OFF= blaslapack
ATLAS_CMAKE_ON= -DBLAS_LIBRARIES:FILEPATH="${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
MPICH2_LIB_DEPENDS= libmpich.so:net/mpich2
MPICH2_CMAKE_ON= -DMPI_C_COMPILER:FILEPATH="${LOCALBASE}/bin/mpicc"
OPENMP_USES= compiler:openmp
OPENMP_CMAKE_ON= -DGMX_CXX11:BOOL=OFF
OPENMP_CMAKE_OFF= -DGMX_OPENMP:BOOL=OFF
OPENMPI_BUILD_DEPENDS= openmpi>0:net/openmpi
OPENMPI_RUN_DEPENDS= openmpi>0:net/openmpi
OPENMPI_CMAKE_ON= -DMPI_C_COMPILER:FILEPATH="${LOCALBASE}/mpi/openmpi/bin/mpicc"
SIMD_CMAKE_OFF= -DGMX_SIMD:STRING="None"
X11_USE= XORG=xext,x11
X11_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} || ${PORT_OPTIONS:MOPENMPI}
CMAKE_ARGS+= -DGMX_MPI:BOOL=ON
PLIST_SUB+= SUFFIX_MPI="_mpi"
.else
CMAKE_ARGS+= -DGMX_MPI:BOOL=OFF
PLIST_SUB+= SUFFIX_MPI=""
.endif
post-patch:
@${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>
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