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science/gromacs: Update to version 4.6.4

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- Update to version 4.6.4
- Allow staging

PR:		ports/184224
Submitted by:	KATO Tsuguru <tkato432 yahoo.com>
This commit is contained in:
William Grzybowski 2013-11-26 17:45:42 +00:00
parent d141ef607f
commit 4d14219f10
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=334960
3 changed files with 111 additions and 42 deletions
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43
science/gromacs/Makefile
View File

@ -2,8 +2,7 @@
# $FreeBSD$
PORTNAME= gromacs
PORTVERSION= 4.6.3
PORTREVISION= 2
PORTVERSION= 4.6.4
CATEGORIES= science
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
@ -31,59 +30,32 @@ CMAKE_ARGS= -DBLAS_LIBRARIES:FILEPATH="${BLAS_LIBS}" \
-DLAPACK_LIBRARIES:FILEPATH="${LAPACK_LIBS}"
USE_LDCONFIG= yes
MAN1= do_dssp.1 editconf.1 eneconv.1 g_anadock.1 \
g_anaeig.1 g_analyze.1 g_angle.1 g_bar.1 \
g_bond.1 g_bundle.1 g_chi.1 g_cluster.1 \
g_clustsize.1 g_confrms.1 g_covar.1 g_current.1 \
g_density.1 g_densmap.1 g_densorder.1 g_dielectric.1 \
g_dipoles.1 g_disre.1 g_dist.1 g_dos.1 \
g_dyecoupl.1 g_dyndom.1 g_enemat.1 g_energy.1 \
g_filter.1 g_gyrate.1 g_h2order.1 g_hbond.1 \
g_helix.1 g_helixorient.1 g_hydorder.1 g_kinetics.1 \
g_lie.1 g_mdmat.1 g_membed.1 g_mindist.1 \
g_morph.1 g_msd.1 g_nmeig.1 g_nmens.1 \
g_nmtraj.1 g_order.1 g_pme_error.1 g_polystat.1 \
g_potential.1 g_principal.1 g_protonate.1 g_rama.1 \
g_rdf.1 g_rms.1 g_rmsdist.1 g_rmsf.1 \
g_rotacf.1 g_rotmat.1 g_saltbr.1 g_sans.1 \
g_sas.1 g_select.1 g_sgangle.1 g_sham.1 \
g_sigeps.1 g_sorient.1 g_spatial.1 g_spol.1 \
g_tcaf.1 g_traj.1 g_tune_pme.1 g_vanhove.1 \
g_velacc.1 g_wham.1 g_wheel.1 g_x2top.1 \
genbox.1 genconf.1 genion.1 genrestr.1 \
gmxcheck.1 gmxdump.1 grompp.1 make_edi.1 \
make_ndx.1 mdrun.1 mk_angndx.1 pdb2gmx.1 \
tpbconv.1 trjcat.1 trjconv.1 trjorder.1 \
xpm2ps.1
MAN7= gromacs.7
NO_STAGE= yes
.include <bsd.port.options.mk>
.if ${PORT_OPTIONS:MATLAS}
LIB_DEPENDS+= alapack:${PORTSDIR}/math/atlas
LIB_DEPENDS+= libalapack.so:${PORTSDIR}/math/atlas
BLAS_LIBS= ${LOCALBASE}/lib/libcblas.so;${LOCALBASE}/lib/libf77blas.so
LAPACK_LIBS= ${LOCALBASE}/lib/libalapack.so
.else
LIB_DEPENDS+= blas:${PORTSDIR}/math/blas \
lapack:${PORTSDIR}/math/lapack
LIB_DEPENDS+= libblas.so:${PORTSDIR}/math/blas \
liblapack.so:${PORTSDIR}/math/lapack
BLAS_LIBS= ${LOCALBASE}/lib/libblas.so
LAPACK_LIBS= ${LOCALBASE}/lib/liblapack.so
.endif
.if ${PORT_OPTIONS:MFLOAT}
BUILD_DEPENDS+= fftw3>0:${PORTSDIR}/math/fftw3
LIB_DEPENDS+= fftw3f:${PORTSDIR}/math/fftw3-float
LIB_DEPENDS+= libfftw3f.so:${PORTSDIR}/math/fftw3-float
CMAKE_ARGS+= -DGMX_DOUBLE:BOOL=OFF
PLIST_SUB+= SUFFIX_D=""
.else
LIB_DEPENDS+= fftw3:${PORTSDIR}/math/fftw3
LIB_DEPENDS+= libfftw3.so:${PORTSDIR}/math/fftw3
CMAKE_ARGS+= -DGMX_DOUBLE:BOOL=ON
PLIST_SUB+= SUFFIX_D="_d"
.endif
.if ${PORT_OPTIONS:MGSL}
LIB_DEPENDS+= gsl:${PORTSDIR}/math/gsl
LIB_DEPENDS+= libgsl.so:${PORTSDIR}/math/gsl
CMAKE_ARGS+= -DGMX_GSL:BOOL=ON
.else
CMAKE_ARGS+= -DGMX_GSL:BOOL=OFF
@ -97,7 +69,6 @@ CMAKE_ARGS+= -DGMX_CPU_ACCELERATION:STRING="None"
USE_XORG= xext x11
CMAKE_ARGS+= -DGMX_X11:BOOL=ON
PLIST_SUB+= X11=""
MAN1+= g_xrama.1 ngmx.1
.else
CMAKE_ARGS+= -DGMX_X11:BOOL=OFF
PLIST_SUB+= X11="@comment "

4
science/gromacs/distinfo
View File

@ -1,2 +1,2 @@
SHA256 (gromacs-4.6.3.tar.gz) = b748f912b606032471e7da2db349db44f53d717b2490ad9316eb962bd75eccd4
SIZE (gromacs-4.6.3.tar.gz) = 10985615
SHA256 (gromacs-4.6.4.tar.gz) = 4d4f15e6d10e97aff7a21d3bb5536283cf8ba669589310c456c1bb22bdfe7d8e
SIZE (gromacs-4.6.4.tar.gz) = 10990996

106
science/gromacs/pkg-plist
View File

@ -159,7 +159,13 @@ include/gromacs/gmx_omp.h
include/gromacs/gmx_omp_nthreads.h
include/gromacs/gmx_parallel_3dfft.h
include/gromacs/gmx_random.h
include/gromacs/gmx_simd4_macros.h
include/gromacs/gmx_simd4_ref.h
include/gromacs/gmx_simd_macros.h
include/gromacs/gmx_simd_math_double.h
include/gromacs/gmx_simd_math_single.h
include/gromacs/gmx_simd_ref.h
include/gromacs/gmx_simd_vec.h
include/gromacs/gmx_sort.h
include/gromacs/gmx_statistics.h
include/gromacs/gmx_system_xdr.h
@ -167,8 +173,6 @@ include/gromacs/gmx_thread_affinity.h
include/gromacs/gmx_wallcycle.h
include/gromacs/gmx_x86_avx_128_fma.h
include/gromacs/gmx_x86_avx_256.h
include/gromacs/gmx_x86_simd_double.h
include/gromacs/gmx_x86_simd_single.h
include/gromacs/gmx_x86_sse2.h
include/gromacs/gmx_x86_sse4_1.h
include/gromacs/gmxcomplex.h
@ -356,11 +360,106 @@ libdata/pkgconfig/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
libdata/pkgconfig/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
libdata/pkgconfig/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
libdata/pkgconfig/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
man/man1/do_dssp.1.gz
man/man1/editconf.1.gz
man/man1/eneconv.1.gz
man/man1/g_anadock.1.gz
man/man1/g_anaeig.1.gz
man/man1/g_analyze.1.gz
man/man1/g_angle.1.gz
man/man1/g_bar.1.gz
man/man1/g_bond.1.gz
man/man1/g_bundle.1.gz
man/man1/g_chi.1.gz
man/man1/g_cluster.1.gz
man/man1/g_clustsize.1.gz
man/man1/g_confrms.1.gz
man/man1/g_covar.1.gz
man/man1/g_current.1.gz
man/man1/g_density.1.gz
man/man1/g_densmap.1.gz
man/man1/g_densorder.1.gz
man/man1/g_dielectric.1.gz
man/man1/g_dipoles.1.gz
man/man1/g_disre.1.gz
man/man1/g_dist.1.gz
man/man1/g_dos.1.gz
man/man1/g_dyecoupl.1.gz
man/man1/g_dyndom.1.gz
man/man1/g_enemat.1.gz
man/man1/g_energy.1.gz
man/man1/g_filter.1.gz
man/man1/g_gyrate.1.gz
man/man1/g_h2order.1.gz
man/man1/g_hbond.1.gz
man/man1/g_helix.1.gz
man/man1/g_helixorient.1.gz
man/man1/g_hydorder.1.gz
man/man1/g_kinetics.1.gz
man/man1/g_lie.1.gz
man/man1/g_mdmat.1.gz
man/man1/g_membed.1.gz
man/man1/g_mindist.1.gz
man/man1/g_morph.1.gz
man/man1/g_msd.1.gz
man/man1/g_nmeig.1.gz
man/man1/g_nmens.1.gz
man/man1/g_nmtraj.1.gz
man/man1/g_order.1.gz
man/man1/g_pme_error.1.gz
man/man1/g_polystat.1.gz
man/man1/g_potential.1.gz
man/man1/g_principal.1.gz
man/man1/g_protonate.1.gz
man/man1/g_rama.1.gz
man/man1/g_rdf.1.gz
man/man1/g_rms.1.gz
man/man1/g_rmsdist.1.gz
man/man1/g_rmsf.1.gz
man/man1/g_rotacf.1.gz
man/man1/g_rotmat.1.gz
man/man1/g_saltbr.1.gz
man/man1/g_sans.1.gz
man/man1/g_sas.1.gz
man/man1/g_select.1.gz
man/man1/g_sgangle.1.gz
man/man1/g_sham.1.gz
man/man1/g_sigeps.1.gz
man/man1/g_sorient.1.gz
man/man1/g_spatial.1.gz
man/man1/g_spol.1.gz
man/man1/g_tcaf.1.gz
man/man1/g_traj.1.gz
man/man1/g_tune_pme.1.gz
man/man1/g_vanhove.1.gz
man/man1/g_velacc.1.gz
man/man1/g_wham.1.gz
man/man1/g_wheel.1.gz
man/man1/g_x2top.1.gz
%%X11%%man/man1/g_xrama.1.gz
man/man1/genbox.1.gz
man/man1/genconf.1.gz
man/man1/genion.1.gz
man/man1/genrestr.1.gz
man/man1/gmxcheck.1.gz
man/man1/gmxdump.1.gz
man/man1/grompp.1.gz
man/man1/make_edi.1.gz
man/man1/make_ndx.1.gz
man/man1/mdrun.1.gz
man/man1/mk_angndx.1.gz
%%X11%%man/man1/ngmx.1.gz
man/man1/pdb2gmx.1.gz
man/man1/tpbconv.1.gz
man/man1/trjcat.1.gz
man/man1/trjconv.1.gz
man/man1/trjorder.1.gz
man/man1/xpm2ps.1.gz
man/man7/gromacs.7.gz
%%DATADIR%%/COPYING
%%DATADIR%%/CTestTestfile.cmake
%%DATADIR%%/README.tutor
%%DATADIR%%/README_FreeEnergyModifications.txt
%%DATADIR%%/html/gmxfaq.html
%%DATADIR%%/html/images/1ctf-0.2.jpg
%%DATADIR%%/html/images/1ctf-0.5.jpg
%%DATADIR%%/html/images/1ctf-0.jpg
@ -547,7 +646,6 @@ libdata/pkgconfig/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
%%DATADIR%%/html/online/xtc.html
%%DATADIR%%/html/online/xvg.html
%%DATADIR%%/html/online/yourown.html
%%DATADIR%%/html/online.html
%%DATADIR%%/template/CMakeLists.txt
%%DATADIR%%/template/Makefile.pkg
%%DATADIR%%/template/README