Merge pull request #7 from zhaiwenxi/fix-dpa-tools-ci-tests

Fix dpa tools CI test stability

Author: zhaiwenxi

.github/workflows/property_tools_tests.yml

@@ -30,6 +30,10 @@ jobs:
           python -m pip install "numpy>=1.21,<2.2" pytest scikit-learn dpdata
           python -m pip install torch --index-url https://download.pytorch.org/whl/cpu
 
+      - name: Prepare source-tree version module
+        run: |
+          python -c "from pathlib import Path; Path('deepmd/_version.py').write_text('version = \\\"0+unknown\\\"\\n')"
+
       - name: Run unit tests
         run: |
           python -m pytest source/tests/dpa_tools/ -v --ignore=source/tests/dpa_tools/test_trainer_dim_case_embd.py

deepmd/dpa_tools/_backend.py

@@ -58,7 +58,15 @@ def load_torch_file(path: str, map_location: str = "cpu") -> dict[str, Any]:
     """
     import torch
 
-    return torch.load(path, map_location=map_location, weights_only=False)
+    try:
+        return torch.load(path, map_location=map_location, weights_only=False)
+    except RuntimeError as exc:
+        if "Invalid magic number" not in str(exc):
+            raise
+        import pickle
+
+        with open(path, "rb") as f:
+            return pickle.load(f)
 
 
 # ---------------------------------------------------------------------------
@@ -150,6 +158,8 @@ def _run_forward(self, coord, atype, box):
         torch.Tensor
             (n_frames, n_atoms, feat_dim), detached.
         """
+        if not coord.requires_grad:
+            raise RuntimeError("forward_common requires coord to have requires_grad=True")
         self._clear_accumulator()
         self._inner_model.forward_common(coord, atype, box)
         return self._atomic_model.eval_descriptor().detach()