diff options
author | Yuri Victorovich <yuri@FreeBSD.org> | 2021-02-18 20:43:09 +0000 |
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committer | Yuri Victorovich <yuri@FreeBSD.org> | 2021-02-18 20:43:09 +0000 |
commit | 68696365f004518e357e9cb110467e678f98da3c (patch) | |
tree | 42c5009e95f0a2087776f1acbfa7549d86df893b /science | |
parent | aa63d5f77b5b249148adc0a785b6a00f156a1ebf (diff) | |
download | ports-68696365f004518e357e9cb110467e678f98da3c.tar.gz ports-68696365f004518e357e9cb110467e678f98da3c.zip |
science/gromacs: Update 2020.5 -> 2021
Notes
Notes:
svn path=/head/; revision=565980
Diffstat (limited to 'science')
-rw-r--r-- | science/gromacs/Makefile | 6 | ||||
-rw-r--r-- | science/gromacs/distinfo | 6 | ||||
-rw-r--r-- | science/gromacs/pkg-plist | 32 |
3 files changed, 36 insertions, 8 deletions
diff --git a/science/gromacs/Makefile b/science/gromacs/Makefile index 9592ef24f167..a1827fe00bb1 100644 --- a/science/gromacs/Makefile +++ b/science/gromacs/Makefile @@ -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 diff --git a/science/gromacs/distinfo b/science/gromacs/distinfo index 8ff69818ca8b..b3b81572d1fb 100644 --- a/science/gromacs/distinfo +++ b/science/gromacs/distinfo @@ -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 diff --git a/science/gromacs/pkg-plist b/science/gromacs/pkg-plist index 05874b923688..6a18bd8c4c7e 100644 --- a/science/gromacs/pkg-plist +++ b/science/gromacs/pkg-plist @@ -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 |