src/api/cpp/testsupport/testingconfiguration.in.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 #include "testingconfiguration.h"
  36
  37 // Run input file generated by CMake spc_and_methanol_tpr target.
  38 const std::string             gmxapi::testing::sample_tprfilename = "${CMAKE_CURRENT_BINARY_DIR}/topol.tpr";
  39
  40 /*! \todo We need to handle tests on both many-CPU nodes and GPU nodes.
  41  * If we don't set -ntomp to a low number, integration tests on Travis-CI fail
  42  * with errors about the auto-detected OpenMP thread number being too big. But
  43  * on a GPU node, such as a GROMACS Jenkins build node, setting `-ntomp` without
  44  * also setting `-ntmpi` results in an error. However, we don't have a good way
  45  * of setting `-ntmpi` for gmxapi tests built for thread-MPI and not setting it
  46  * for those that are not.
  47  *
  48  * Removing the following constant should be fine for now,
  49  * but this will need to be resolved at some point.
  50  */
  51 const std::vector<std::string> gmxapi::testing::mdArgs {
  52 // Number of OMP threads must be set to a reasonable non-default value to avoid
  53 // failures when testing on large nodes.
  54 //    "-ntomp", "1"
  55 };
  56
  57 // Time step size provided during build configuration through
  58 // internal CMake variable GMXAPI_TEST_TIMESTEP
  59 const double gmxapi::testing::testingTimestep = @GMXAPI_TEST_TIMESTEP@;