admin/ci-scripts/build-and-test-py-gmxapi-0.3.sh

   1 #!/usr/bin/env bash
   2 #
   3 # Build, install, and test the gmxapi 0.2 Python package developed with
   4 # GROMACS 2021.
   5 #
   6 # This script assumes 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   # TODO: Remove extraneous environment variable with resolution of #3273
  23   # Ref: https://redmine.gromacs.org/issues/3273
  24   GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
  25       python setup.py sdist
  26   # TODO: Identify SDIST
  27
  28   # Build and install from sdist.
  29   # Note that tool chain may be provided differently in GROMACS 2020 and 2021.
  30   GMXTOOLCHAINDIR=$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 $SDIST instead of wildcard.
  38
  39 popd
  40
  41 # Run Python unit tests.
  42 python -m pytest python_packaging/src/test --junitxml=$PY_UNIT_TEST_XML --threads=2
  43
  44 # Note: Multiple pytest processes getting --junitxml output file argument
  45 # may cause problems, so we set the option on only one of the launched processes.
  46 # See also Multiple Instruction Multiple Data Model for OpenMPI mpirun:
  47 # https://www.open-mpi.org/doc/v3.0/man1/mpiexec.1.php
  48 PROGRAM=(`which python` -m mpi4py -m pytest \
  49         -p no:cacheprovider \
  50         $PWD/python_packaging/src/test \
  51         --threads=1)
  52 # shellcheck disable=SC2068
  53 if [ -x `which mpiexec` ]; then
  54     PYTHONDONTWRITEBYTECODE=1 \
  55     mpiexec --allow-run-as-root \
  56       -x OMP_NUM_THREADS=1 \
  57       --mca opal_warn_on_missing_libcuda 0 \
  58       --mca orte_base_help_aggregate 0 \
  59       -n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \
  60       -n 1 ${PROGRAM[@]}
  61 fi
  62
  63 # Run Python acceptance tests.
  64 python -m pytest python_packaging/test --junitxml=$PY_ACCEPTANCE_TEST_XML --threads=2
  65
  66 # Note: Multiple pytest processes getting --junitxml output file argument
  67 # may cause problems, so we set the option on only one of the launched processes.
  68 # See also Multiple Instruction Multiple Data Model for OpenMPI mpirun:
  69 # https://www.open-mpi.org/doc/v3.0/man1/mpiexec.1.php
  70 PROGRAM=(`which python` -m mpi4py -m pytest \
  71         -p no:cacheprovider \
  72         $PWD/python_packaging/test \
  73         --threads=1)
  74 # shellcheck disable=SC2068
  75 if [ -x `which mpiexec` ]; then
  76     PYTHONDONTWRITEBYTECODE=1 \
  77     mpiexec --allow-run-as-root \
  78       -x OMP_NUM_THREADS=1 \
  79       --mca opal_warn_on_missing_libcuda 0 \
  80       --mca orte_base_help_aggregate 0 \
  81       -n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \
  82       -n 1 ${PROGRAM[@]}
  83 fi