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 -ev
  14
  15 source $VENVPATH/bin/activate
  16
  17 # Create "sdist" source distribution archive.
  18 pushd python_packaging/src
  19   # TODO: Remove extraneous environment variable with resolution of #3273
  20   # Ref: https://redmine.gromacs.org/issues/3273
  21   GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  22       python setup.py sdist
  23   # TODO: Identify SDIST
  24
  25   # Build and install from sdist.
  26   # Note that tool chain may be provided differently in GROMACS 2020 and 2021.
  27   # TODO: How should we distinguish the target branch?
  28 #  if [ "2020" -eq "$GROMACS_VERSION" ]; then
  29   if [ 1 ]; then
  30       GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  31           python -m pip install \
  32               --no-cache-dir \
  33               --no-deps \
  34               --no-index \
  35               --no-build-isolation \
  36               dist/gmxapi*
  37   # TODO: Build and install from $SDIST instead of wildcard.
  38   # TODO: How should we distinguish the target branch?
  39 #    elif [ "2021" -eq "$GROMACS_VERSION" ]; then
  40 #      GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  41 #          python -m pip install \
  42 #              --no-cache-dir \
  43 #              --no-deps \
  44 #              --no-index \
  45 #              --no-build-isolation \
  46 #              dist/gmxapi*
  47   # TODO: Build and install from $SDIST instead of wildcard.
  48   else
  49       echo "Logic error in GROMACS version handling."
  50       exit 1
  51   fi
  52 popd
  53
  54 . $INSTALL_DIR/bin/GMXRC
  55 pushd python_packaging/sample_restraint
  56   mkdir build
  57   pushd build
  58     # TODO: Update with respect to https://redmine.gromacs.org/issues/3133
  59     cmake .. \
  60              -DDOWNLOAD_GOOGLETEST=ON \
  61              -DGMXAPI_EXTENSION_DOWNLOAD_PYBIND=ON
  62     make
  63
  64     make test
  65     #TODO: Can we get ctest JUnitXML output here?
  66
  67     make install
  68   popd
  69
  70   python -m pytest $PWD/tests --junitxml=$PLUGIN_TEST_XML
  71 # TODO: enable MPI tests
  72 #  if [ -x `which mpiexec` ]; then
  73 #      PYTHONDONTWRITEBYTECODE=1 \
  74 #      mpiexec --allow-run-as-root \
  75 #        --mca opal_warn_on_missing_libcuda 0 \
  76 #        --mca orte_base_help_aggregate 0 \
  77 #        -n 2 \
  78 #        `which python` -m pytest \
  79 #          -p no:cacheprovider \
  80 #          $PWD/tests \
  81 #          --junitxml=$PLUGIN_MPI_TEST_XML
  82 #  fi
  83 popd