From owner-svn-ports-head@freebsd.org Thu Feb 18 20:43:10 2021 Return-Path: Delivered-To: svn-ports-head@mailman.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mailman.nyi.freebsd.org (Postfix) with ESMTP id 25FE054DCBB; Thu, 18 Feb 2021 20:43:10 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4DhRVk0ZgLz3kYs; Thu, 18 Feb 2021 20:43:10 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org (repo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:0]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 073A21F219; Thu, 18 Feb 2021 20:43:10 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org ([127.0.1.37]) by repo.freebsd.org (8.15.2/8.15.2) with ESMTP id 11IKh9j5000615; Thu, 18 Feb 2021 20:43:09 GMT (envelope-from yuri@FreeBSD.org) Received: (from yuri@localhost) by repo.freebsd.org (8.15.2/8.15.2/Submit) id 11IKh9mV000612; Thu, 18 Feb 2021 20:43:09 GMT (envelope-from yuri@FreeBSD.org) Message-Id: <202102182043.11IKh9mV000612@repo.freebsd.org> X-Authentication-Warning: repo.freebsd.org: yuri set sender to yuri@FreeBSD.org using -f From: Yuri Victorovich Date: Thu, 18 Feb 2021 20:43:09 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r565980 - head/science/gromacs X-SVN-Group: ports-head X-SVN-Commit-Author: yuri X-SVN-Commit-Paths: head/science/gromacs X-SVN-Commit-Revision: 565980 X-SVN-Commit-Repository: ports MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-BeenThere: svn-ports-head@freebsd.org X-Mailman-Version: 2.1.34 Precedence: list List-Id: SVN commit messages for the ports tree for head List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Thu, 18 Feb 2021 20:43:10 -0000 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