CI #1877
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name: CI | |
on: | |
push: | |
branches: | |
- "main" | |
pull_request: | |
branches: | |
- "main" | |
schedule: | |
- cron: "0 0 * * *" | |
defaults: | |
run: | |
shell: bash -l {0} | |
concurrency: | |
group: "${{ github.workflow }}-${{ github.ref }}" | |
cancel-in-progress: true | |
jobs: | |
test: | |
name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm-version }} | |
runs-on: ${{ matrix.os }} | |
env: | |
OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
strategy: | |
fail-fast: false | |
matrix: | |
os: [ubuntu-latest, macos-12, macos-latest] | |
python-version: ["3.10", "3.11", "3.12"] | |
amber-conversion: [false] | |
charmm-conversion: [false] | |
openmm-version: ["8.1.1", "8.1.2"] | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Setup Conda Environment | |
uses: mamba-org/setup-micromamba@v2 | |
with: | |
environment-file: devtools/conda-envs/test_env.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
openmm=${{ matrix.openmm-version }} | |
- name: Install Package | |
run: | | |
pip list | |
micromamba list | |
micromamba remove --force openmmforcefields | |
python -m pip install . | |
- name: Conda Environment Information | |
run: | | |
micromamba info | |
micromamba list | |
python -c "from openmmforcefields import __version__, __file__; print(__version__, __file__)" | |
- name: Test Installed Package | |
run: | | |
pytest -v -n logical --rungaff --log-cli-level $LOGLEVEL $COV_ARGS --durations=20 \ | |
openmmforcefields/tests/ | |
# add --rungaff / --runespaloma to run those tests | |
env: | |
COV_ARGS: --cov=openmmforcefields --cov-config=setup.cfg --cov-append --cov-report=xml | |
LOGLEVEL: "INFO" | |
KMP_DUPLICATE_LIB_OK: "True" | |
- name: Test AMBER conversion | |
if: ${{ matrix.amber-conversion == 'true' }} | |
run: | | |
python convert_amber.py --input gaff.yaml --log gaff-tests.csv --verbose | |
working-directory: ./amber | |
- name: Test CHARMM conversion | |
if: ${{ matrix.charmm-conversion == 'true' }} | |
run: | | |
# TODO: Turn on these tests (in job matrix) when new ParmEd is released | |
# TODO: Find a way to avoid timing out when running full charmm36.yaml conversion below | |
python convert_charmm.py --verbose --in files/waters.yaml && python convert_charmm.py --verbose --in files/charmm36.yaml | |
python convert_charmm.py --verbose --in files/waters.yaml | |
python convert_charmm.py --verbose | |
# TODO: Uncomment this when tests are expected to work | |
# python test_charmm.py --verbose | |
working-directory: ./charmm | |
- name: Run docstrings | |
continue-on-error: True | |
run: | | |
pytest --doctest-modules openmmforcefields --ignore=openmmforcefields/tests | |
- name: Upload coverage report to CodeCov | |
uses: codecov/codecov-action@v5 | |
if: ${{ github.repository == 'openmm/openmmforcefields' | |
&& github.event != 'schedule' }} | |
with: | |
token: ${{ secrets.CODECOV_TOKEN }} | |
files: ./coverage.xml | |
fail_ci_if_error: false # I don't want this to cause CI failures when a developer pushes to a fork |