Added template for C1CC2CC1C2 (#11) #3
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| name: Update the header file and image gallery | |
| on: | |
| workflow_dispatch: ~ | |
| workflow_call: ~ | |
| push: | |
| branches: | |
| - main | |
| paths: | |
| - templates.smi | |
| permissions: | |
| contents: write | |
| env: | |
| tpl_hdr: 'template_smiles.h' | |
| gallery_file: 'gallery.md' | |
| img_dir: 'img' | |
| jobs: | |
| Check_new_templates: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout repo | |
| uses: actions/checkout@v3 | |
| - name: Set up Python & RDKit | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| micromamba-version: 'latest' | |
| environment-file: environment.yml | |
| generate-run-shell: true | |
| cache-environment: true | |
| post-cleanup: 'none' | |
| - name: Run basic checks | |
| if: success() | |
| run: pytest -n=auto checks/test_requisites.py | |
| shell: micromamba-shell {0} | |
| - name: Run check for duplicates | |
| if: success() | |
| run: pytest -sv checks/test_duplicates.py | |
| shell: micromamba-shell {0} | |
| - name: Generate the header file | |
| id: header-gen | |
| if: success() | |
| run: python3 src/header_generation.py | |
| shell: micromamba-shell {0} | |
| - name: Test the header file | |
| if: ${{ steps.header-gen.outputs.header_changed == 'true' && success() }} | |
| run: g++ -std=c++17 -I. checks/test_program.cpp -o test && ./test | |
| shell: micromamba-shell {0} | |
| - name: Update the gallery | |
| if: ${{ steps.header-gen.outputs.header_changed == 'true' && success() }} | |
| run: python3 src/update_gallery.py | |
| shell: micromamba-shell {0} | |
| - name: Commit and push the new header file | |
| if: ${{ steps.header-gen.outputs.header_changed == 'true' && success() }} | |
| run: | | |
| if ! git diff --quiet --exit-code ${{ env.tpl_hdr }}; then | |
| git config user.name "github-actions[bot]" | |
| git config user.email "github-actions[bot]@noreply.github.com" | |
| git checkout main | |
| git pull | |
| git add ${{ env.tpl_hdr }} ${{ env.gallery_file }} ${{ env.img_dir }} | |
| coauthor=$(git log -1 --pretty=format:'%an <%ae>' -- ${{ env.tpl_hdr }}) | |
| > commitmsg | |
| echo -e "[bot] Update molecular templates header\n\n" >> commitmsg | |
| echo -e "Co-authored-by: ${coauthor}\n" >> commitmsg | |
| git commit -F commitmsg | |
| git push | |
| fi |