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 -ev
  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 # TODO: enable MPI tests
  40 #if [ -x `which mpiexec` ]; then
  41 #    PYTHONDONTWRITEBYTECODE=1 \
  42 #    mpiexec --allow-run-as-root \
  43 #      --mca opal_warn_on_missing_libcuda 0 \
  44 #      --mca orte_base_help_aggregate 0 \
  45 #      -n 2 \
  46 #      `which python` -m pytest \
  47 #        -p no:cacheprovider \
  48 #        $PWD/python_packaging/src/test \
  49 #        --junitxml=$PY_MPI_UNIT_TEST_XML
  50 #fi
  51
  52 # Run Python acceptance tests.
  53 python -m pytest $PWD/python_packaging/test --junitxml=$PY_ACCEPTANCE_TEST_XML
  54 # TODO: enable MPI tests
  55 #if [ -x `which mpiexec` ]; then
  56 #    PYTHONDONTWRITEBYTECODE=1 \
  57 #    mpiexec --allow-run-as-root \
  58 #      --mca opal_warn_on_missing_libcuda 0 \
  59 #      --mca orte_base_help_aggregate 0 \
  60 #      -n 2 \
  61 #      `which python` -m pytest \
  62 #        -p no:cacheprovider \
  63 #        $PWD/python_packaging/test \
  64 #        --junitxml=$PY_MPI_ACCEPTANCE_TEST_XML
  65 #fi