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140 lines
4.2 KiB
Makefile
140 lines
4.2 KiB
Makefile
# Created by: Stephen Montgomery-Smith <stephen@math.missouri.edu>
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# $FreeBSD$
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PORTNAME= gromacs
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PORTVERSION= 4.6.1
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CATEGORIES= science
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MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
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MAINTAINER= ports@FreeBSD.org
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COMMENT= Compute molecular dynamics
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LICENSE= LGPL21
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OPTIONS_DEFINE= ATLAS FLOAT GSL SIMD X11
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OPTIONS_DEFAULT= FLOAT GSL X11
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OPTIONS_RADIO= MPI
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OPTIONS_RADIO_MPI= MPICH OMPI
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ATLAS_DESC= Use ATLAS for BLAS and LAPACK
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FLOAT_DESC= Use single instead of double precision
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GSL_DESC= Extra analysis using math/gsl
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MPICH_DESC= MPI support using net/mpich2
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OMPI_DESC= MPI support using net/openmpi
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USES= cmake pkgconfig
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USE_FORTRAN= yes
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USE_PERL5= yes
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CMAKE_ARGS= -DBLAS_LIBRARIES:FILEPATH="${BLAS_LIBS}" \
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-DLAPACK_LIBRARIES:FILEPATH="${LAPACK_LIBS}"
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USE_LDCONFIG= yes
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MAKE_JOBS_SAFE= yes
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MAN1= do_dssp.1 editconf.1 eneconv.1 g_anadock.1 \
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g_anaeig.1 g_analyze.1 g_angle.1 g_bar.1 \
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g_bond.1 g_bundle.1 g_chi.1 g_cluster.1 \
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g_clustsize.1 g_confrms.1 g_covar.1 g_current.1 \
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g_density.1 g_densmap.1 g_densorder.1 g_dielectric.1 \
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g_dipoles.1 g_disre.1 g_dist.1 g_dos.1 \
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g_dyecoupl.1 g_dyndom.1 g_enemat.1 g_energy.1 \
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g_filter.1 g_gyrate.1 g_h2order.1 g_hbond.1 \
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g_helix.1 g_helixorient.1 g_hydorder.1 g_kinetics.1 \
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g_lie.1 g_mdmat.1 g_membed.1 g_mindist.1 \
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g_morph.1 g_msd.1 g_nmeig.1 g_nmens.1 \
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g_nmtraj.1 g_order.1 g_pme_error.1 g_polystat.1 \
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g_potential.1 g_principal.1 g_protonate.1 g_rama.1 \
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g_rdf.1 g_rms.1 g_rmsdist.1 g_rmsf.1 \
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g_rotacf.1 g_rotmat.1 g_saltbr.1 g_sans.1 \
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g_sas.1 g_select.1 g_sgangle.1 g_sham.1 \
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g_sigeps.1 g_sorient.1 g_spatial.1 g_spol.1 \
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g_tcaf.1 g_traj.1 g_tune_pme.1 g_vanhove.1 \
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g_velacc.1 g_wham.1 g_wheel.1 g_x2top.1 \
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genbox.1 genconf.1 genion.1 genrestr.1 \
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gmxcheck.1 gmxdump.1 grompp.1 make_edi.1 \
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make_ndx.1 mdrun.1 mk_angndx.1 pdb2gmx.1 \
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tpbconv.1 trjcat.1 trjconv.1 trjorder.1 \
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xpm2ps.1
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MAN7= gromacs.7
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.include <bsd.port.options.mk>
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.if ${PORT_OPTIONS:MATLAS}
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LIB_DEPENDS+= alapack:${PORTSDIR}/math/atlas
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BLAS_LIBS= ${LOCALBASE}/lib/libcblas.so;${LOCALBASE}/lib/libf77blas.so
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LAPACK_LIBS= ${LOCALBASE}/lib/libalapack.so
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.else
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LIB_DEPENDS+= blas:${PORTSDIR}/math/blas \
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lapack:${PORTSDIR}/math/lapack
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BLAS_LIBS= ${LOCALBASE}/lib/libblas.so
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LAPACK_LIBS= ${LOCALBASE}/lib/liblapack.so
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.endif
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.if ${PORT_OPTIONS:MFLOAT}
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BUILD_DEPENDS+= fftw3>0:${PORTSDIR}/math/fftw3
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LIB_DEPENDS+= fftw3f:${PORTSDIR}/math/fftw3-float
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CMAKE_ARGS+= -DGMX_DOUBLE:BOOL=OFF
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PLIST_SUB+= SUFFIX_D=""
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.else
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LIB_DEPENDS+= fftw3:${PORTSDIR}/math/fftw3
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CMAKE_ARGS+= -DGMX_DOUBLE:BOOL=ON
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PLIST_SUB+= SUFFIX_D="_d"
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.endif
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.if ${PORT_OPTIONS:MGSL}
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LIB_DEPENDS+= gsl:${PORTSDIR}/math/gsl
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CMAKE_ARGS+= -DGMX_GSL:BOOL=ON
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.else
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CMAKE_ARGS+= -DGMX_GSL:BOOL=OFF
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.endif
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.if empty(PORT_OPTIONS:MSIMD)
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CMAKE_ARGS+= -DGMX_CPU_ACCELERATION:STRING="None"
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.endif
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.if ${PORT_OPTIONS:MX11}
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USE_XORG= xext x11
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CMAKE_ARGS+= -DGMX_X11:BOOL=ON
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PLIST_SUB+= X11=""
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MAN1+= g_xrama.1 ngmx.1
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.else
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CMAKE_ARGS+= -DGMX_X11:BOOL=OFF
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PLIST_SUB+= X11="@comment "
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.endif
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.if ${PORT_OPTIONS:MMPICH} || ${PORT_OPTIONS:MOMPI}
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CMAKE_ARGS+= -DGMX_MPI:BOOL=ON \
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-DMPI_C_COMPILER:FILEPATH="${MPICC}"
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PLIST_SUB+= SUFFIX_MPI="_mpi"
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.else
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CMAKE_ARGS+= -DGMX_MPI:BOOL=OFF
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PLIST_SUB+= SUFFIX_MPI=""
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.endif
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.if ${PORT_OPTIONS:MMPICH}
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BUILD_DEPENDS+= ${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
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RUN_DEPENDS+= ${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
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MPICC= ${LOCALBASE}/bin/mpicc
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.endif
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.if ${PORT_OPTIONS:MOMPI}
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BUILD_DEPENDS+= ${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
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RUN_DEPENDS+= ${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
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MPICC= ${LOCALBASE}/mpi/openmpi/bin/mpicc
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.endif
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post-patch:
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@${FIND} ${WRKSRC} -name "CMakeLists.txt" | ${XARGS} \
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${REINPLACE_CMD} -e \
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's|share/man|man| ; \
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s|-lpthread|-pthread| ; \
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/pkgconfig/s|LIB_INSTALL_DIR}|CMAKE_INSTALL_PREFIX}/libdata|'
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@${FIND} ${WRKSRC} -name "GMXRC.*" | ${XARGS} ${REINPLACE_CMD} -e \
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's|LDLIB/pkgconfig|LDLIB/../libdata/pkgconfig| ; \
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s|LDLIB}/pkgconfig|LDLIB}/../libdata/pkgconfig|'
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@${FIND} ${WRKSRC} -name "*.pl" | ${XARGS} ${REINPLACE_CMD} -e \
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's|/usr/bin/perl|${PERL}|'
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@${FIND} ${WRKSRC} -name "*.sh" | ${XARGS} ${REINPLACE_CMD} -e \
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's|/bin/bash|/bin/sh|'
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.include <bsd.port.mk>
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