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science/gromacs: Update 2020.5 -> 2021

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This commit is contained in:
Yuri Victorovich 2021-02-18 20:43:09 +00:00
parent aa63d5f77b
commit 68696365f0
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=565980
3 changed files with 36 additions and 8 deletions
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6
science/gromacs/Makefile
View File

@ -2,7 +2,7 @@
# $FreeBSD$
PORTNAME= gromacs
DISTVERSION= 2020.5
DISTVERSION= 2021
CATEGORIES= science
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
@ -51,7 +51,9 @@ FLOAT_PLIST_SUB_OFF= SUFFIX_D="_d"
LEGACY_DESC= Install legacy API # expected by science/votca
LEGACY_CMAKE_BOOL= GMX_INSTALL_LEGACY_API
OPENCL_CMAKE_BOOL= GMX_USE_OPENCL GMX_GPU
OPENCL_CMAKE_BOOL= GMX_USE_OPENCL
OPENCL_CMAKE_ON= -DGMX_GPU:STRING=OpenCL # one of: OFF, CUDA, OpenCL, SYCL
OPENCL_CMAKE_OFF= -DGMX_GPU:STRING=OFF
OPENCL_LIB_DEPENDS= libOpenCL.so:devel/ocl-icd
OPENMP_CMAKE_ON= -DGMX_CXX11:BOOL=OFF

6
science/gromacs/distinfo
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@ -1,3 +1,3 @@
TIMESTAMP = 1610173206
SHA256 (gromacs-2020.5.tar.gz) = 7b6aff647f7c8ee1bf12204d02cef7c55f44402a73195bd5f42cf11850616478
SIZE (gromacs-2020.5.tar.gz) = 29148909
TIMESTAMP = 1613676352
SHA256 (gromacs-2021.tar.gz) = efa78ab8409b0f5bf0fbca174fb8fbcf012815326b5c71a9d7c385cde9a8f87b
SIZE (gromacs-2021.tar.gz) = 35061679

32
science/gromacs/pkg-plist
View File

@ -17,6 +17,8 @@ include/gmxapi/gromacsfwd.h
include/gmxapi/md.h
include/gmxapi/md/mdmodule.h
include/gmxapi/md/mdsignals.h
include/gmxapi/mpi/gmxapi_mpi.h
include/gmxapi/mpi/resourceassignment.h
include/gmxapi/session.h
include/gmxapi/session/resources.h
include/gmxapi/status.h
@ -33,6 +35,8 @@ include/gmxapi/version.h
%%LEGACY%%include/gromacs/analysisdata/modules/histogram.h
%%LEGACY%%include/gromacs/analysisdata/modules/lifetime.h
%%LEGACY%%include/gromacs/analysisdata/modules/plot.h
%%LEGACY%%include/gromacs/external/boost/stl_interfaces/fwd.hpp
%%LEGACY%%include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp
%%LEGACY%%include/gromacs/fileio/confio.h
%%LEGACY%%include/gromacs/fileio/filetypes.h
%%LEGACY%%include/gromacs/fileio/oenv.h
@ -45,6 +49,7 @@ include/gromacs/math/units.h
include/gromacs/math/utilities.h
include/gromacs/math/vec.h
include/gromacs/math/vectypes.h
include/gromacs/mdrun/simulationinputhandle.h
%%LEGACY%%include/gromacs/mdtypes/inputrec.h
%%LEGACY%%include/gromacs/mdtypes/md_enums.h
%%LEGACY%%include/gromacs/options.h
@ -98,6 +103,7 @@ include/gromacs/utility/current_function.h
%%LEGACY%%include/gromacs/utility/flags.h
%%LEGACY%%include/gromacs/utility/futil.h
include/gromacs/utility/gmxassert.h
%%LEGACY%%include/gromacs/utility/listoflists.h
%%LEGACY%%include/gromacs/utility/pleasecite.h
%%LEGACY%%include/gromacs/utility/programcontext.h
%%LEGACY%%include/gromacs/utility/range.h
@ -106,12 +112,32 @@ include/gromacs/utility/real.h
%%LEGACY%%include/gromacs/utility/stringutil.h
%%LEGACY%%include/gromacs/utility/unique_cptr.h
%%LEGACY%%include/gromacs/version.h
include/nblib/basicdefinitions.h
include/nblib/bondtypes.h
include/nblib/box.h
include/nblib/calculator.h
include/nblib/definitions.h
include/nblib/exception.h
include/nblib/forcecalculator.h
include/nblib/integrator.h
include/nblib/interactions.h
include/nblib/kerneloptions.h
include/nblib/molecules.h
include/nblib/nblib.h
include/nblib/particlesequencer.h
include/nblib/particletype.h
include/nblib/simulationstate.h
include/nblib/topology.h
include/nblib/util/setup.h
lib/libgmxapi%%SUFFIX_MPI%%%%SUFFIX_D%%.so
lib/libgmxapi%%SUFFIX_MPI%%%%SUFFIX_D%%.so.0
lib/libgmxapi%%SUFFIX_MPI%%%%SUFFIX_D%%.so.0.1.0
lib/libgmxapi%%SUFFIX_MPI%%%%SUFFIX_D%%.so.0.2.0
lib/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.so
lib/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5
lib/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5.0.0
lib/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6
lib/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6.0.0
lib/libnblib.so
lib/libnblib.so.0
lib/libnblib.so.0.1.0
libdata/pkgconfig/libgromacs%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
share/cmake/gmxapi/gmxapi-config-version.cmake
share/cmake/gmxapi/gmxapi-config.cmake