Update app.py

app.py

@@ -45,13 +45,13 @@ def predict_molecule(structure_file, task_name, charge=0, spin_multiplicity=1):
     try:
         calc = load_orbmol_model(task_name)
         if not structure_file:
-            return "Error: Please upload a structure file", "Error", None
+            return "Error: Please upload a structure file", "Error"
 
         file_path = structure_file
         if not os.path.exists(file_path):
-            return f"Error: File not found: {file_path}", "Error", None
+            return f"Error: File not found: {file_path}", "Error"
         if os.path.getsize(file_path) == 0:
-            return f"Error: Empty file: {file_path}", "Error", None
+            return f"Error: Empty file: {file_path}", "Error"
 
         atoms = read(file_path)
         
@@ -74,19 +74,18 @@ def predict_molecule(structure_file, task_name, charge=0, spin_multiplicity=1):
         max_force = float(np.max(np.linalg.norm(forces, axis=1)))
         lines += ["", f"Max Force: {max_force:.4f} eV/Å"]
 
-        # CLAVE: Devolver archivo original, NO un PDB procesado
-        return "\n".join(lines), f"✅ Calculation completed with {task_name}", file_path
+        return "\n".join(lines), f"Calculation completed with {task_name}"
         
     except Exception as e:
         import traceback
         traceback.print_exc()
-        return f"Error during calculation: {e}", "Error", None
+        return f"Error during calculation: {e}", "Error"
 
 # ==== Wrappers MD y Relax ====
 def md_wrapper(structure_file, task_name, charge, spin, steps, tempK, timestep_fs, ensemble):
     try:
         if not structure_file:
-            return ("Error: Please upload a structure file", None, "", "", "", None)
+            return ("Error: Please upload a structure file", None, "", "", "")
 
         traj_path, log_text, script_text, explanation = run_md_simulation(
             structure_file,
@@ -99,20 +98,19 @@ def md_wrapper(structure_file, task_name, charge, spin, steps, tempK, timestep_f
             int(charge),
             int(spin),
         )
-        status = f"✅ MD completed: {int(steps)} steps at {int(tempK)} K ({ensemble})"
+        status = f"MD completed: {int(steps)} steps at {int(tempK)} K ({ensemble})"
 
-        # CLAVE: Devolver traj_path directamente
-        return (status, traj_path, log_text, script_text, explanation, traj_path)
+        return (status, traj_path, log_text, script_text, explanation)
 
     except Exception as e:
         import traceback
         traceback.print_exc()
-        return (f"Error: {e}", None, "", "", "", None)
+        return (f"Error: {e}", None, "", "", "")
 
 def relax_wrapper(structure_file, task_name, steps, fmax, charge, spin, relax_cell):
     try:
         if not structure_file:
-            return ("Error: Please upload a structure file", None, "", "", "", None)
+            return ("Error: Please upload a structure file", None, "", "", "")
 
         traj_path, log_text, script_text, explanation = run_relaxation_simulation(
             structure_file,
@@ -123,15 +121,14 @@ def relax_wrapper(structure_file, task_name, steps, fmax, charge, spin, relax_ce
             int(spin),
             bool(relax_cell),
         )
-        status = f"✅ Relaxation finished (≤{int(steps)} steps, fmax={float(fmax)} eV/Å)"
+        status = f"Relaxation finished (<={int(steps)} steps, fmax={float(fmax)} eV/Å)"
 
-        # CLAVE: Devolver traj_path directamente
-        return (status, traj_path, log_text, script_text, explanation, traj_path)
+        return (status, traj_path, log_text, script_text, explanation)
 
     except Exception as e:
         import traceback
         traceback.print_exc()
-        return (f"Error: {e}", None, "", "", "", None)
+        return (f"Error: {e}", None, "", "", "")
 
 # ==== UI ====
 with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
@@ -163,7 +160,6 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                     spe_out = gr.Textbox(label="Energy & Forces", lines=15, interactive=False)
                     spe_status = gr.Textbox(label="Status", interactive=False)
                     
-                    # PATRÓN FACEBOOK UMA: inputs + value=lambda
                     spe_viewer = Molecule3D(
                         label="Input Structure Viewer",
                         reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
@@ -186,7 +182,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
             run_spe.click(
                 predict_molecule,
                 [xyz_input, task_name_spe, charge_input, spin_input],
-                [spe_out, spe_status, spe_viewer]
+                [spe_out, spe_status]
             )
 
         # -------- MD --------
@@ -220,7 +216,6 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                     md_status = gr.Textbox(label="MD Status", interactive=False)
                     md_traj = gr.File(label="Trajectory (.traj)", interactive=False)
                     
-                    # PATRÓN FACEBOOK UMA
                     md_viewer = Molecule3D(
                         label="MD Result Viewer",
                         reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
@@ -247,7 +242,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
             run_md_btn.click(
                 md_wrapper,
                 [xyz_md, task_name_md, charge_md, spin_md, steps_md, temp_md, timestep_md, ensemble_md],
-                [md_status, md_traj, md_log, md_script, md_explain, md_viewer]
+                [md_status, md_traj, md_log, md_script, md_explain]
             )
 
         # -------- Relax --------
@@ -279,7 +274,6 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                     rlx_status = gr.Textbox(label="Status", interactive=False)
                     rlx_traj = gr.File(label="Trajectory (.traj)", interactive=False)
                     
-                    # PATRÓN FACEBOOK UMA
                     rlx_viewer = Molecule3D(
                         label="Optimized Structure Viewer",
                         reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
@@ -306,7 +300,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
             run_rlx_btn.click(
                 relax_wrapper,
                 [xyz_rlx, task_name_rlx, steps_rlx, fmax_rlx, charge_rlx, spin_rlx, relax_cell],
-                [rlx_status, rlx_traj, rlx_log, rlx_script, rlx_explain, rlx_viewer]
+                [rlx_status, rlx_traj, rlx_log, rlx_script, rlx_explain]
             )
 
 if __name__ == "__main__":