admin/ci-scripts/build-and-test-sample_restraint-2020.sh

   1 #!/usr/bin/env bash
   2 #
   3 # Build and test the sample_restraint package distributed with GROMACS 2020.
   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 # TODO: We should be able to just use a $GMXAPI_0_1_SDIST or venv artifact...
  18 pushd python_packaging/src
  19   GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  20     python -m pip install \
  21         --no-cache-dir \
  22         --no-deps \
  23         --no-index \
  24         --no-build-isolation \
  25         .
  26 popd
  27
  28 . $INSTALL_DIR/bin/GMXRC
  29 pushd python_packaging/sample_restraint
  30   mkdir build
  31   pushd build
  32     # TODO: Update with respect to https://redmine.gromacs.org/issues/3133
  33     cmake .. \
  34              -DDOWNLOAD_GOOGLETEST=ON \
  35              -DGMXAPI_EXTENSION_DOWNLOAD_PYBIND=ON
  36     make
  37
  38     make test
  39     #TODO: Can we get ctest JUnitXML output here?
  40
  41     make install
  42   popd
  43
  44   python -m pytest $PWD/tests --junitxml=$PLUGIN_TEST_XML
  45   if [ -x `which mpiexec` ]; then
  46       PYTHONDONTWRITEBYTECODE=1 \
  47       mpiexec --allow-run-as-root \
  48         --mca opal_warn_on_missing_libcuda 0 \
  49         --mca orte_base_help_aggregate 0 \
  50         -n 2 \
  51         `which python` -m pytest \
  52           -p no:cacheprovider \
  53           $PWD/tests \
  54           --junitxml=$PLUGIN_MPI_TEST_XML
  55   fi
  56 popd