Fix warp errors

Author: vsimkus

finetune.py

@@ -732,4 +732,8 @@ def main():
 
 
 if __name__ == "__main__":
+    import multiprocessing
+
+    # Spawn workers instead of fork to prevent inherited CUDA contexts causing Warp errors.
+    multiprocessing.set_start_method("spawn", force=True)
     main()

orb_models/common/atoms/graph_featurization.py

@@ -748,6 +748,7 @@ def _compute_neighbor_list_with_fallback(
             batch_ptr=batch_ptr,
             fill_value=fill_value,
             max_neighbors=max_num_neighbors_alchemi,
+            wrap_positions=False,  # we handle wrapping externally
         )
         if max_num_neighbors_alchemi >= num_neighbors.max().item():
             return neighbor_matrix, num_neighbors, neighbor_shift_matrix