.github/workflows/validate.yml

name: Validate Dataset Integrity

on: [push, pull_request]

jobs:
  validate:
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - uses: actions/setup-python@v5
        with:
          python-version: "3.11"
      - name: Install dependencies
        run: pip install numpy scipy pytest
      - name: Download dataset from release
        run: |
          RELEASE_URL="https://github.com/ScandiumLabs-in/Scandium-Dataset/releases/download/v0.0.0"
          mkdir -p dataset
          for f in entries_final_v3 battery_candidate_subset_v1 solid_electrolyte_candidate_subset_v1; do
            echo "Downloading ${f}.json..."
            curl -sL "$RELEASE_URL/${f}.json" -o "dataset/${f}.json"
          done
          echo "Downloads complete."
      - name: Verify manifest checksums
        run: |
          cat > /tmp/check_manifest.py << 'PYEOF'
          import json, hashlib
          with open('dataset/manifests/MANIFEST_v3.json') as f:
              manifest = json.load(f)
          for name, info in manifest.items():
              if not isinstance(info, dict) or 'sha256' not in info:
                  continue
              path = 'dataset/' + name
              actual = hashlib.sha256(open(path, 'rb').read()).hexdigest()
              match = 'OK' if actual == info['sha256'] else 'MISMATCH'
              print(f'  {match}: {name} ({actual[:12]}...)')
              assert actual == info['sha256'], name + ': checksum mismatch'
          print('All checksums verified.')
          PYEOF
          python /tmp/check_manifest.py
      - name: Verify splits
        run: |
          cat > /tmp/check_splits.py << 'PYEOF'
          import json
          with open('dataset/entries_final_v3.json') as f:
              entries = json.load(f)
          print('Dataset:', len(entries), 'entries')
          for sn in ['random_80_10_10','composition_held_out','family_held_out','chemistry_held_out']:
              with open('dataset/splits/' + sn + '.json') as f:
                  sp = json.load(f)
              n = len(sp['train']) + len(sp['val']) + len(sp['test'])
              print('  ' + sn + ': ' + str(n) + ' indices (' + str(len(sp['train'])) + ' train)')
          PYEOF
          python /tmp/check_splits.py
      - name: Run integrity tests
        run: python -m pytest tests/test_dataset_integrity.py -v