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release: prepare v1.1.1 reproducibility patch #4
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| name: Reproducibility CI | |
| on: | |
| push: | |
| branches: [ main, develop ] | |
| pull_request: | |
| branches: [ main, develop ] | |
| release: | |
| types: [published] | |
| jobs: | |
| check-artifacts: | |
| name: Check Critical Artifacts | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Verify critical files presence | |
| run: | | |
| MISSING=0 | |
| for file in \ | |
| Data_Package_FAIR2/Compound_Properties_Database.csv \ | |
| Data_Package_FAIR2/API_Calculations_Full.xlsx \ | |
| Data_Package_FAIR2/Python_Code_API_Monte_Carlo.py \ | |
| Data_Package_FAIR2/R_Code_Figures_S2.R; do | |
| if [ ! -f "$file" ]; then | |
| echo "❌ MISSING: $file" | |
| MISSING=$((MISSING + 1)) | |
| else | |
| echo "✅ OK: $file" | |
| fi | |
| done | |
| if [ $MISSING -gt 0 ]; then | |
| echo "::error::$MISSING critical files missing" | |
| exit 1 | |
| fi | |
| test-reproducibility: | |
| name: Test 1-Click Reproducibility | |
| runs-on: ubuntu-latest | |
| needs: check-artifacts | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python 3.11 | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.11' | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install -r Data_Package_FAIR2/requirements.txt | |
| pip install pytest pytest-cov | |
| - name: Validate data integrity | |
| run: | | |
| cd Data_Package_FAIR2 | |
| python data_validation.py | |
| - name: Quick Check API values | |
| timeout-minutes: 2 | |
| run: | | |
| cd Data_Package_FAIR2 | |
| python quickcheck_api.py | |
| - name: Run full API calculation (< 60s) | |
| timeout-minutes: 2 | |
| run: | | |
| cd Data_Package_FAIR2 | |
| mkdir -p output | |
| python Python_Code_API_Monte_Carlo.py --all | |
| - name: Run unit tests | |
| run: | | |
| cd Data_Package_FAIR2 | |
| python -m pytest test_api_calculations.py -v --tb=short --cov=. --cov-report=term | |
| - name: Upload test outputs | |
| uses: actions/upload-artifact@v3 | |
| if: always() | |
| with: | |
| name: test-outputs | |
| path: | | |
| Data_Package_FAIR2/output/ | |
| Data_Package_FAIR2/*.png | |
| retention-days: 30 | |