added SDF to metadata #398
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| --- | |
| name: test | |
| # ----------------- | |
| # Control variables (GitHub Secrets) | |
| # ----------------- | |
| # | |
| # (n/a) | |
| # | |
| # ----------- | |
| # Environment (GitHub Environments) | |
| # ----------- | |
| # | |
| # Environment (n/a) | |
| on: | |
| - push | |
| env: | |
| XCA_GIT_REPO: ${{ github.workspace }} | |
| jobs: | |
| static-analysis: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: | |
| - "3.10" | |
| - "3.11" | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Pre-commit check | |
| run: | | |
| pip install --upgrade pip | |
| pip install .[dev] | |
| pre-commit run --all-files | |
| command-execution: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: | |
| - "3.10" | |
| - "3.11" | |
| needs: | |
| - static-analysis | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install | |
| run: | | |
| pip install --upgrade pip | |
| pip install . | |
| - name: Test command help | |
| run: | | |
| python -m xchemalign.copier -h | |
| python -m xchemalign.collator -h | |
| python -m xchemalign.aligner -h | |
| - name: Test config_1 | |
| run: | | |
| mkdir -p test-data/outputs/upload_1 | |
| python -m xchemalign.collator -c test-data/config_1.yaml | |
| python -m xchemalign.aligner -d test-data/outputs/upload_1 | |
| # config-2 breaks with: - | |
| # ! "KeyError: 'Mpro-x0107_fake_P1'" | |
| # - name: Test config_2 | |
| # run: | | |
| # mkdir -p test-data/outputs/upload_2 | |
| # python -m xchemalign.collator -c test-data/config_2.yaml | |
| # python -m xchemalign.aligner -d test-data/outputs/upload_2 | |
| # config_3 fails with: - | |
| # ! ERROR: reference Mpro-IBM0045 is not in the set of crystals to be processed | |
| # ! ERROR: reference 5rgs is not in the set of crystals to be processed | |
| # - name: Test config_3 | |
| # run: | | |
| # mkdir -p test-data/outputs/upload_3 | |
| # python -m xchemalign.collator -c test-data/config_3.yaml | |
| # python -m xchemalign.aligner -d test-data/outputs/upload_3 |