Update simulation_scripts_orbmol.py

simulation_scripts_orbmol.py

@@ -31,11 +31,20 @@ def load_orbmol_model(device: str = "cpu", precision: str = "float32-high") -> O
     """Load OrbMol once and reuse the same calculator."""
     global _model_calc
     if _model_calc is None:
+        # Deshabilitar optimizaciones problemáticas de PyTorch
+        import os
+        import torch
+        os.environ["TORCH_DYNAMO_DISABLE"] = "1"
+        os.environ["TORCHDYNAMO_DISABLE"] = "1"
+        torch._dynamo.config.disable = True
+        
+        print("Loading OrbMol with optimizations disabled...")
         orbff = pretrained.orb_v3_conservative_inf_omat(
             device=device,
             precision=precision,
         )
         _model_calc = ORBCalculator(orbff, device=device)
+        print("OrbMol loaded successfully")
     return _model_calc
 
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