Update template_smiles.h #7
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| name: Contributed template check | |
| on: | |
| pull_request_target: | |
| branches: | |
| - main | |
| paths: | |
| - templates.smi | |
| permissions: | |
| pull-requests: write | |
| jobs: | |
| Check_new_templates: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout current molecular_templates repo | |
| uses: actions/checkout@v3 | |
| - name: Checkout templates contributed in PR | |
| uses: actions/checkout@v3 | |
| with: | |
| repository: ${{ github.event.pull_request.head.repo.full_name }} | |
| ref: ${{ github.event.pull_request.head.ref }} | |
| sparse-checkout: 'templates.smi' | |
| path: 'contributed' | |
| - name: Import new templates file | |
| run: | | |
| cp -f contributed/templates.smi templates.smi | |
| git diff templates.smi | |
| - 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: Run image generation and upload | |
| id: img-gen | |
| if: success() | |
| env: | |
| IMGUR_CLIENT_ID: ${{ secrets.IMGUR_CLIENT_ID }} | |
| IMGUR_TOKEN: ${{ secrets.IMGUR_TOKEN }} | |
| run: python3 src/img_generation.py | |
| shell: micromamba-shell {0} | |
| - name: Post images in PR | |
| if: success() | |
| uses: actions/github-script@v6 | |
| with: | |
| script: | | |
| imgs = ${{ steps.img-gen.outputs.template_imgs }} | |
| github.rest.issues.createComment({ | |
| issue_number: context.issue.number, | |
| owner: context.repo.owner, | |
| repo: context.repo.repo, | |
| body: imgs | |
| }) | |
| - name: Update PR with error msg | |
| if: failure() | |
| uses: actions/github-script@v6 | |
| with: | |
| script: | | |
| run_url = "${{ github.server_url }}/${{ github.repository }}/actions/runs/${{ github.run_id }}" | |
| github.rest.issues.createComment({ | |
| issue_number: context.issue.number, | |
| owner: context.repo.owner, | |
| repo: context.repo.repo, | |
| body: "Something went wrong, please check " + run_url + " for more information." | |
| }) |