Add 2.2.1-rc1 #1825
Workflow file for this run
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name: CI | |
on: | |
push: | |
branches: | |
- "main" | |
pull_request: | |
branches: | |
- "main" | |
schedule: | |
- cron: "0 0 * * *" | |
defaults: | |
run: | |
shell: bash -l {0} | |
jobs: | |
test: | |
name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, Toolkit ${{ matrix.toolkit }} | |
runs-on: ${{ matrix.os }} | |
strategy: | |
fail-fast: false | |
matrix: | |
python-version: | |
- "3.10" | |
- "3.11" | |
os: | |
- ubuntu-latest | |
- macos-latest | |
toolkit: | |
- true | |
- false | |
env: | |
PYTEST_ARGS: -v -nauto --cov=openforcefields --cov-config=setup.cfg --cov-append --cov-report=xml | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Install dependencies | |
if: ${{ matrix.toolkit == true }} | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
environment-file: devtools/conda-envs/test_env.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
- name: Install dependencies | |
if: ${{ matrix.toolkit == false }} | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
environment-file: devtools/conda-envs/test_no_toolkit.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
- name: Install package | |
run: | | |
python -m pip install -e . | |
- name: Run water model tests | |
if: ${{ matrix.toolkit == true }} | |
run: | | |
pytest $PYTEST_ARGS openforcefields/tests/test_water_models.py | |
- name: Run unit tests | |
run: | | |
pytest $PYTEST_ARGS openforcefields/tests/test_openforcefields.py | |
- name: Regenerate water models | |
if: ${{ matrix.toolkit == true }} | |
run: | | |
python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_opc | |
python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_opc3 | |
python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_fb3 | |
python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_fb4 | |
ls scripts/write_*.py | xargs -n 1 -P 3 python | |
pre-commit run --all-files && git add openforcefields/offxml | |
- name: Error out if any OFFXML files changed | |
if: ${{ matrix.toolkit == true }} | |
run: | | |
if test "$( git diff openforcefields/offxml/ | wc | awk '{print $1}' )" -gt 0 | |
then | |
echo 'The following changes in OFFXML files were detected:' | |
git diff openforcefields/offxml/ | |
exit 1 | |
else | |
echo 'no files differ' | |
fi | |
- name: Codecov | |
uses: codecov/codecov-action@v4 | |
with: | |
token: ${{ secrets.CODECOV_TOKEN }} | |
file: ./coverage.xml | |
fail_ci_if_error: false |