svn commit: r565980 - head/science/gromacs

[Yuri Victorovich]

Author: yuri
Date: Thu Feb 18 20:43:09 2021
New Revision: 565980
URL: https://svnweb.freebsd.org/changeset/ports/565980

Log:
  science/gromacs: Update 2020.5 -> 2021

Modified:
  head/science/gromacs/Makefile
  head/science/gromacs/distinfo
  head/science/gromacs/pkg-plist

Modified: head/science/gromacs/Makefile
==============================================================================
--- head/science/gromacs/Makefile	Thu Feb 18 20:42:33 2021	(r565979)
+++ head/science/gromacs/Makefile	Thu Feb 18 20:43:09 2021	(r565980)
@@ -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

Modified: head/science/gromacs/distinfo
==============================================================================
--- head/science/gromacs/distinfo	Thu Feb 18 20:42:33 2021	(r565979)
+++ head/science/gromacs/distinfo	Thu Feb 18 20:43:09 2021	(r565980)
@@ -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

Modified: head/science/gromacs/pkg-plist
==============================================================================
--- head/science/gromacs/pkg-plist	Thu Feb 18 20:42:33 2021	(r565979)
+++ head/science/gromacs/pkg-plist	Thu Feb 18 20:43:09 2021	(r565980)
@@ -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