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Commits (346)

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.travis.yml 0 → 100644
 language: cpp before_install: - echo "yes" | sudo add-apt-repository ppa:kalakris/cmake #https://github.com/travis-ci/travis-ci/issues/2212 - sudo apt-get update - sudo apt-get install libfftw3-dev libopenmpi-dev libx11-dev zlib1g-dev libgsl0-dev libxml2-dev libblas-dev liblapack-dev libboost-dev cmake env: matrix: - GMX_DOUBLE=OFF GMX_MPI=OFF - GMX_DOUBLE=OFF GMX_MPI=ON - GMX_DOUBLE=ON GMX_MPI=OFF - GMX_DOUBLE=ON GMX_MPI=ON script: - mkdir build && pushd build && cmake -DGMX_DOUBLE=$GMX_DOUBLE -DGMX_MPI=$GMX_MPI .. && make -j4 compiler: - clang - gcc
AUTHORS 0 → 100644
 Current lead developers: Mark Abraham David van der Spoel Berk Hess Erik Lindahl A full list of GROMACS contributors is available at http://www.gromacs.org/About_Gromacs/People
CMakeLists.txt 0 → 100644
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COPYING 0 → 100644
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CPackInit.cmake 0 → 100644
 # # This file is part of the GROMACS molecular simulation package. # # Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, # and including many others, as listed in the AUTHORS file in the # top-level source directory and at http://www.gromacs.org. # # GROMACS is free software; you can redistribute it and/or # modify it under the terms of the GNU Lesser General Public License # as published by the Free Software Foundation; either version 2.1 # of the License, or (at your option) any later version. # # GROMACS is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public # License along with GROMACS; if not, see # http://www.gnu.org/licenses, or write to the Free Software Foundation, # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. # # If you want to redistribute modifications to GROMACS, please # consider that scientific software is very special. Version # control is crucial - bugs must be traceable. We will be happy to # consider code for inclusion in the official distribution, but # derived work must not be called official GROMACS. Details are found # in the README & COPYING files - if they are missing, get the # official version at http://www.gromacs.org. # # To help us fund GROMACS development, we humbly ask that you cite # the research papers on the package. Check out http://www.gromacs.org. set(BUILDING_SOURCE_PACKAGE OFF) # The essential difference in building a source package is that install() rules # from the CMake project are not considered when deciding what to package. # Instead, only the listed directories are packaged (and the listed directories # contain the source tree). if (NOT CPACK_INSTALL_CMAKE_PROJECTS) set(BUILDING_SOURCE_PACKAGE ON) endif() if (BUILDING_SOURCE_PACKAGE) # TODO: add check that source doesn't contain any untracked files get_filename_component(CMAKE_BINARY_DIR ${CPACK_OUTPUT_CONFIG_FILE} PATH) # TODO: The list could be generated at the same time as the list of # directories to include to keep the probe file names at the same place. # And this does not detect if things have been built in the past, but are # outdated. if (NOT EXISTS "${CMAKE_BINARY_DIR}/docs/man/gmx-view.1" OR NOT EXISTS "${CMAKE_BINARY_DIR}/docs/install-guide/text/INSTALL" OR NOT EXISTS "${CMAKE_BINARY_DIR}/src/programs/completion/gmx-completion.bash") message(FATAL_ERROR "To create a complete source package, bash completions, " "man pages, and INSTALL need to be generated. " "Run 'make completion man install-guide' to build " "these parts (you will need Sphinx). You can also configure with " "GMX_BUILD_HELP=ON to automatically build the completions.") endif() else() # TODO: If GMX_BUILD_HELP is AUTO, it may happen that the generation # fails, and things are silently left out. # Also, it is currently impossible to get these files into the binary # package for cross-compilation. However, binary packages are not # currently used much, either... if (NOT CPACK_GMX_BUILD_HELP) message(WARNING "To create a complete binary package, bash completions and " "man pages need to be generated. " "You need to configure with GMX_BUILD_HELP=ON to include all " "in the binary package.") # Building the man etc. targets is not sufficient because then the # install is still not done. endif() endif()
CTestConfig.cmake 0 → 100644