Add PR templates #287
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name: Canary tests | |
on: | |
push: | |
branches: | |
- "main" | |
pull_request: | |
branches: | |
- "main" | |
jobs: | |
test: | |
name: Canary tests on ${{ matrix.cfg.os }}, Python ${{ matrix.python-version }} | |
runs-on: ${{ matrix.cfg.os }} | |
strategy: | |
fail-fast: false | |
matrix: | |
python-version: | |
- "3.10" | |
- "3.11" | |
cfg: | |
- os: ubuntu-latest | |
- os: macOS-latest | |
steps: | |
- uses: actions/checkout@v4 | |
with: | |
fetch-depth: 0 | |
- name: Find if any OFFXML files were added | |
shell: bash -l {0} | |
run: | | |
if [[ $(git diff origin/main HEAD --name-only | grep "\.offxml") ]]; then | |
echo "new_off_xml=true" >> $GITHUB_ENV | |
fi | |
echo $GITHUB_ENV | |
- name: Install conda environment | |
if: ${{ env.new_off_xml == 'true' }} | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
environment-file: devtools/conda-envs/canary_env.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
- name: Additional info about the build | |
if: ${{ env.new_off_xml == 'true' }} | |
shell: bash | |
run: | | |
uname -a | |
df -h | |
ulimit -a | |
- name: Install package | |
if: ${{ env.new_off_xml == 'true' }} | |
shell: bash -l {0} | |
run: | | |
conda remove --force openforcefields | |
python -m pip install -e . | |
- name: Run HMR canary tests | |
if: ${{ env.new_off_xml == 'true' }} | |
shell: bash -l {0} | |
run: | | |
git diff origin/main --name-only | grep "\.offxml" | python canary/scripts/test_hmr.py |