3 # Build, install, and test the gmxapi 0.3 Python package developed with
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.
10 # This script is intended to support automated GROMACS testing infrastructure,
11 # and may be removed without notice.
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.
17 # Make sure the script errors if any commands error.
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=$INSTALL_DIR/share/cmake/gromacs \
28 # Build and install from sdist.
29 # Note that tool chain may be provided differently in GROMACS 2020 and 2021.
30 GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
31 python -m pip install \
35 --no-build-isolation \
40 # Run Python unit tests.
41 python -m pytest python_packaging/src/test --junitxml=$PY_UNIT_TEST_XML --threads=2
43 # Note: Multiple pytest processes getting --junitxml output file argument
44 # may cause problems, so we set the option on only one of the launched processes.
45 # See also Multiple Instruction Multiple Data Model for OpenMPI mpirun:
46 # https://www.open-mpi.org/doc/v3.0/man1/mpiexec.1.php
47 PROGRAM=(`which python` -m mpi4py -m pytest \
49 $PWD/python_packaging/src/test \
51 # shellcheck disable=SC2068
52 if [ -x `which mpiexec` ]; then
53 PYTHONDONTWRITEBYTECODE=1 \
54 mpiexec --allow-run-as-root \
55 -x OMP_NUM_THREADS=1 \
56 --mca opal_warn_on_missing_libcuda 0 \
57 --mca orte_base_help_aggregate 0 \
58 -n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \