#!/usr/bin/env bash
#
-# Build, install, and test the gmxapi 0.2 Python package developed with
-# GROMACS 2021.
+# Build, install, and test the gmxapi 0.3 Python package developed with
+# GROMACS 2022.
#
# This script assumes an activated Python venv with the
# gmxapi dependencies already installed, with `python` resolvable by the shell
# Make sure the script errors if any commands error.
set -e
-# Create "sdist" source distribution archive.
pushd python_packaging/src
- # TODO: Remove extraneous environment variable with resolution of #3273
- # Ref: https://redmine.gromacs.org/issues/3273
- GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
- python setup.py sdist
- # TODO: Identify SDIST
-
- # Build and install from sdist.
- # Note that tool chain may be provided differently in GROMACS 2020 and 2021.
+ # Make sure to delete any accidentally lingering build artifacts.
+ rm -rf build dist
+ # Build and install the gmxapi Python package.
+# TODO(#4092): Revert to using --no-deps and --no-index once Docker images updated.
GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
python -m pip install \
--no-cache-dir \
- --no-deps \
- --no-index \
- --no-build-isolation \
- dist/gmxapi*
- # TODO: Build and install from $SDIST instead of wildcard.
-
+ .
+# # TODO(#3273): Reduce requirements for `setup.py` `sdist` command and provide build artifact.
+# GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
+# python -m pip install \
+# --no-cache-dir \
+# --no-deps \
+# --no-index \
+# .
popd
# Run Python unit tests.
-n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \
-n 1 ${PROGRAM[@]}
fi
-
-# Run Python acceptance tests.
-python -m pytest python_packaging/test --junitxml=$PY_ACCEPTANCE_TEST_XML --threads=2
-
-# Note: Multiple pytest processes getting --junitxml output file argument
-# may cause problems, so we set the option on only one of the launched processes.
-# See also Multiple Instruction Multiple Data Model for OpenMPI mpirun:
-# https://www.open-mpi.org/doc/v3.0/man1/mpiexec.1.php
-PROGRAM=(`which python` -m mpi4py -m pytest \
- -p no:cacheprovider \
- $PWD/python_packaging/test \
- --threads=1)
-# shellcheck disable=SC2068
-if [ -x `which mpiexec` ]; then
- PYTHONDONTWRITEBYTECODE=1 \
- mpiexec --allow-run-as-root \
- -x OMP_NUM_THREADS=1 \
- --mca opal_warn_on_missing_libcuda 0 \
- --mca orte_base_help_aggregate 0 \
- -n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \
- -n 1 ${PROGRAM[@]}
-fi