admin/ci-scripts/build-and-test-py-gmxapi-0.1.sh

   1 #!/usr/bin/env bash
   2 #
   3 # Build, install, and test the gmxapi 0.1.x Python package distributed with
   4 # GROMACS 2020.
   5 #
   6 # It is assumed that this script is run in an activated Python venv with the
   7 # gmxapi dependencies already installed, with `python` resolvable by the shell
   8 # to the appropriate Python interpreter.
   9 #
  10 # This script is intended to support automated GROMACS testing infrastructure,
  11 # and may be removed without notice.
  12 #
  13 # WARNING: This script assumes OpenMPI mpiexec. Syntax for launch wrappers from
  14 # other implementations will need different syntax, and we should get a
  15 # MPIRUNNER from the environment, or something.
  16
  17 # Make sure the script errors if any commands error.
  18 set -e
  19
  20 # Create "sdist" source distribution archive.
  21 pushd python_packaging/src
  22   GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  23       python setup.py sdist
  24   # TODO: Identify SDIST
  25
  26   # Build and install from sdist.
  27   GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  28       python -m pip install \
  29           --no-cache-dir \
  30           --no-deps \
  31           --no-index \
  32           --no-build-isolation \
  33           dist/gmxapi*
  34   # TODO: Build and install from $SDIST instead of wildcard.
  35 popd
  36
  37 # Run Python unit tests.
  38 python -m pytest $PWD/python_packaging/src/test --junitxml=$PY_UNIT_TEST_XML
  39
  40 # Note: Multiple pytest processes getting --junitxml output file argument
  41 # may cause problems, so we set the option on only one of the launched processes.
  42 # See also Multiple Instruction Multiple Data Model for OpenMPI mpirun:
  43 # https://www.open-mpi.org/doc/v3.0/man1/mpiexec.1.php
  44 PROGRAM=(`which python` -m mpi4py -m pytest \
  45         -p no:cacheprovider \
  46         $PWD/python_packaging/src/test)
  47 # shellcheck disable=SC2068
  48 if [ -x `which mpiexec` ]; then
  49     PYTHONDONTWRITEBYTECODE=1 \
  50     mpiexec --allow-run-as-root \
  51       -x OMP_NUM_THREADS=1 \
  52       --mca opal_warn_on_missing_libcuda 0 \
  53       --mca orte_base_help_aggregate 0 \
  54       -n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \
  55       -n 1 ${PROGRAM[@]}
  56 fi
  57
  58 # Run Python acceptance tests.
  59 python -m pytest $PWD/python_packaging/test --junitxml=$PY_ACCEPTANCE_TEST_XML
  60
  61 # Note: Multiple pytest processes getting --junitxml output file argument
  62 # may cause problems, so we set the option on only one of the launched processes.
  63 # See also Multiple Instruction Multiple Data Model for OpenMPI mpirun:
  64 # https://www.open-mpi.org/doc/v3.0/man1/mpiexec.1.php
  65 PROGRAM=(`which python` -m mpi4py -m pytest \
  66         -p no:cacheprovider \
  67         $PWD/python_packaging/test)
  68 # shellcheck disable=SC2068
  69 if [ -x `which mpiexec` ]; then
  70     PYTHONDONTWRITEBYTECODE=1 \
  71     mpiexec --allow-run-as-root \
  72       -x OMP_NUM_THREADS=1 \
  73       --mca opal_warn_on_missing_libcuda 0 \
  74       --mca orte_base_help_aggregate 0 \
  75       -n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \
  76       -n 1 ${PROGRAM[@]}
  77 fi