Update src/streamlit_app.py

src/streamlit_app.py

@@ -4,7 +4,7 @@ import io
 import tempfile
 import torch
 # FOR CPU only mode
-#torch._dynamo.config.suppress_errors = True
+# torch._dynamo.config.suppress_errors = True
 # Or disable compilation entirely
 # torch.backends.cudnn.enabled = False
 import numpy as np
@@ -1560,7 +1560,7 @@ if atoms is not None:
                         opt.attach(lambda: streamlit_log(opt), interval=1)
                         
                         st.write(f"Running {task.lower()}...")
-                        opt.run(fmax=fmax, steps=max_steps)
+                        is_converged = opt.run(fmax=fmax, steps=max_steps)
                         
                         energy = calc_atoms.get_potential_energy()
                         forces = calc_atoms.get_forces()
@@ -1569,7 +1569,7 @@ if atoms is not None:
                         results["Final Energy"] = f"{energy:.6f} eV"
                         results["Final Maximum Force"] = f"{max_force:.6f} eV/Å"
                         results["Steps Taken"] = opt.get_number_of_steps()
-                        results["Converged"] = "Yes" if opt.converged() else "No"
+                        results["Converged"] = "Yes" if is_converged else "No"
                         if task == "Cell + Geometry Optimization":
                             results["Final Cell Parameters"] = np.round(calc_atoms.cell.cellpar(), 4).tolist()