Merge pull request #76 from ChEB-AI/unit_test_fail

fix pysmiles version

Author: sfluegel05

.github/workflows/test.yml

@@ -13,15 +13,26 @@ jobs:
 
     steps:
       - uses: actions/checkout@v4
+
       - name: Set up Python ${{ matrix.python-version }}
         uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
+
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
           python -m pip install --upgrade pip setuptools wheel
           python -m pip install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cpu
           python -m pip install -e .
-      - name: Display Python version
-        run: python -m unittest discover -s tests/unit
+
+      - name: Display Python & Installed Packages
+        run: |
+          python --version
+          pip freeze
+
+      - name: Run Unit Tests
+        run: python -m unittest discover -s tests/unit -v
+        env:
+          ACTIONS_STEP_DEBUG: true  # Enable debug logs
+          ACTIONS_RUNNER_DEBUG: true # Additional debug logs from Github Actions itself

chebai/train.py

@@ -93,7 +93,7 @@ def crawl_info(
 
 
 def collate(
-    batch: List[Tuple[Molecule, torch.Tensor]]
+    batch: List[Tuple[Molecule, torch.Tensor]],
 ) -> Tuple[List[Molecule], torch.Tensor]:
     """
     Collate function for DataLoader.

setup.py

@@ -34,7 +34,7 @@
         "urllib3",
         "transformers",
         "fastobo",
-        "pysmiles",
+        "pysmiles==1.1.2",
         "scikit-network",
         "svgutils",
         "matplotlib",