Update app.py

app.py

@@ -54,11 +54,11 @@ def predict_molecule(structure_file, task_name, charge=0, spin_multiplicity=1):
             return f"Error: Empty file: {file_path}", "Error"
 
         atoms = read(file_path)
-        
+
         # Solo aplicar charge/spin para OMol
         if task_name in ["OMol", "OMol-Direct"]:
             atoms.info = {"charge": int(charge), "spin": int(spin_multiplicity)}
-        
+
         atoms.calc = calc
         energy = atoms.get_potential_energy()
         forces = atoms.get_forces()
@@ -75,7 +75,7 @@ def predict_molecule(structure_file, task_name, charge=0, spin_multiplicity=1):
         lines += ["", f"Max Force: {max_force:.4f} eV/Å"]
 
         return "\n".join(lines), f"Calculation completed with {task_name}"
-        
+
     except Exception as e:
         import traceback
         traceback.print_exc()
@@ -139,7 +139,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                 with gr.Column(scale=2):
                     gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
                     gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")
-                    
+
                     xyz_input = gr.File(
                         label="Upload Structure File",
                         file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
@@ -153,23 +153,23 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                     with gr.Row():
                         charge_input = gr.Slider(-10, 10, 0, step=1, label="Charge")
                         spin_input = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity")
-                    
+
                     run_spe = gr.Button("Run OrbMol Prediction", variant="primary")
-                    
+
                 with gr.Column(variant="panel", min_width=500):
                     spe_out = gr.Textbox(label="Energy & Forces", lines=15, interactive=False)
                     spe_status = gr.Textbox(label="Status", interactive=False)
-                    
+
                     spe_viewer = Molecule3D(
                         label="Input Structure Viewer",
                         reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
                         config=DEFAULT_MOLECULAR_SETTINGS,
-                        render=False,
+                        render=True,               # ← activado
                         inputs=[xyz_input],
                         value=lambda x: x,
                         interactive=False
                     )
-                    
+
                     task_name_spe.change(
                         lambda x: (
                             gr.update(visible=x in ["OMol", "OMol-Direct"]),
@@ -178,7 +178,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                         [task_name_spe],
                         [charge_input, spin_input]
                     )
-                    
+
             run_spe.click(
                 predict_molecule,
                 [xyz_input, task_name_spe, charge_input, spin_input],
@@ -190,7 +190,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
             with gr.Row():
                 with gr.Column(scale=2):
                     gr.Markdown("## Molecular Dynamics Simulation")
-                    
+
                     xyz_md = gr.File(
                         label="Upload Structure File",
                         file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
@@ -215,21 +215,21 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                 with gr.Column(variant="panel", min_width=520):
                     md_status = gr.Textbox(label="MD Status", interactive=False)
                     md_traj = gr.File(label="Trajectory (.traj)", interactive=False)
-                    
+
                     md_viewer = Molecule3D(
                         label="MD Result Viewer",
                         reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
                         config=DEFAULT_MOLECULAR_SETTINGS,
-                        render=False,
+                        render=True,               # ← activado
                         inputs=[md_traj],
                         value=lambda x: x,
                         interactive=False
                     )
-                    
+
                     md_log = gr.Textbox(label="Log", interactive=False, lines=15)
                     md_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20)
                     md_explain = gr.Markdown()
-                    
+
                     task_name_md.change(
                         lambda x: (
                             gr.update(visible=x in ["OMol", "OMol-Direct"]),
@@ -238,7 +238,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                         [task_name_md],
                         [charge_md, spin_md]
                     )
-                    
+
             run_md_btn.click(
                 md_wrapper,
                 [xyz_md, task_name_md, charge_md, spin_md, steps_md, temp_md, timestep_md, ensemble_md],
@@ -250,7 +250,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
             with gr.Row():
                 with gr.Column(scale=2):
                     gr.Markdown("## Structure Relaxation/Optimization")
-                    
+
                     xyz_rlx = gr.File(
                         label="Upload Structure File",
                         file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
@@ -273,17 +273,17 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                 with gr.Column(variant="panel", min_width=520):
                     rlx_status = gr.Textbox(label="Status", interactive=False)
                     rlx_traj = gr.File(label="Trajectory (.traj)", interactive=False)
-                    
+
                     rlx_viewer = Molecule3D(
                         label="Optimized Structure Viewer",
                         reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
                         config=DEFAULT_MOLECULAR_SETTINGS,
-                        render=False,
+                        render=True,               # ← activado
                         inputs=[rlx_traj],
                         value=lambda x: x,
                         interactive=False
                     )
-                    
+
                     rlx_log = gr.Textbox(label="Log", interactive=False, lines=15)
                     rlx_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20)
                     rlx_explain = gr.Markdown()
@@ -296,7 +296,7 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
                         [task_name_rlx],
                         [charge_rlx, spin_rlx]
                     )
-                    
+
             run_rlx_btn.click(
                 relax_wrapper,
                 [xyz_rlx, task_name_rlx, steps_rlx, fmax_rlx, charge_rlx, spin_rlx, relax_cell],
@@ -304,4 +304,4 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
             )
 
 if __name__ == "__main__":
-    demo.launch(server_name="0.0.0.0", server_port=7860, show_error=True)
+    demo.launch(server_name="0.0.0.0", server_port=7860, show_error=True)