Add fitting repos to readme #304
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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" | |
| - "3.12" | |
| 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 |