admin/ci-scripts/build-and-test-sample_restraint-2021.sh

   1 #!/usr/bin/env bash
   2 #
   3 # Build and test the sample_restraint package distributed with GROMACS 2021.
   4 #
   5 # This script is intended to support automated GROMACS testing infrastructure,
   6 # and may be removed without notice.
   7 #
   8 # WARNING: This script assumes OpenMPI mpiexec. Syntax for launch wrappers from
   9 # other implementations will need different syntax, and we should get a
  10 # MPIRUNNER from the environment, or something.
  11
  12 # Make sure the script errors if any commands error.
  13 set -e
  14
  15 # Create "sdist" source distribution archive.
  16 pushd python_packaging/src
  17   # TODO: Remove extraneous environment variable with resolution of #3273
  18   # Ref: https://redmine.gromacs.org/issues/3273
  19   GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  20       python setup.py sdist
  21   # TODO: Identify SDIST
  22
  23   # Build and install from sdist.
  24   # Note that tool chain may be provided differently in GROMACS 2020 and 2021.
  25   # TODO: How should we distinguish the target branch?
  26 #  if [ "2020" -eq "$GROMACS_VERSION" ]; then
  27   if [ 1 ]; then
  28       GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  29           python -m pip install \
  30               --no-cache-dir \
  31               --no-deps \
  32               --no-index \
  33               --no-build-isolation \
  34               dist/gmxapi*
  35   # TODO: Build and install from $SDIST instead of wildcard.
  36   # TODO: How should we distinguish the target branch?
  37 #    elif [ "2021" -eq "$GROMACS_VERSION" ]; then
  38 #      GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  39 #          python -m pip install \
  40 #              --no-cache-dir \
  41 #              --no-deps \
  42 #              --no-index \
  43 #              --no-build-isolation \
  44 #              dist/gmxapi*
  45   # TODO: Build and install from $SDIST instead of wildcard.
  46   else
  47       echo "Logic error in GROMACS version handling."
  48       exit 1
  49   fi
  50 popd
  51
  52 . $INSTALL_DIR/bin/GMXRC
  53 pushd python_packaging/sample_restraint
  54   mkdir build
  55   pushd build
  56     # TODO: Update with respect to https://redmine.gromacs.org/issues/3133
  57     cmake .. \
  58              -DDOWNLOAD_GOOGLETEST=ON \
  59              -DGMXAPI_EXTENSION_DOWNLOAD_PYBIND=ON
  60     make
  61
  62     make test
  63     #TODO: Can we get ctest JUnitXML output here?
  64
  65     make install
  66   popd
  67
  68   python -m pytest $PWD/tests --junitxml=$PLUGIN_TEST_XML
  69
  70   # Note: Multiple pytest processes getting --junitxml output file argument
  71   # may cause problems, so we set the option on only one of the launched processes.
  72   # See also Multiple Instruction Multiple Data Model for OpenMPI mpirun:
  73   # https://www.open-mpi.org/doc/v3.0/man1/mpiexec.1.php
  74   PROGRAM=(`which python` -m mpi4py -m pytest \
  75           -p no:cacheprovider \
  76           $PWD/tests)
  77   # shellcheck disable=SC2068
  78   if [ -x `which mpiexec` ]; then
  79       PYTHONDONTWRITEBYTECODE=1 \
  80       mpiexec --allow-run-as-root \
  81         -x OMP_NUM_THREADS=1 \
  82         --mca opal_warn_on_missing_libcuda 0 \
  83         --mca orte_base_help_aggregate 0 \
  84         -n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \
  85         -n 1 ${PROGRAM[@]}
  86   fi
  87 popd