Update app.py

app.py

@@ -119,9 +119,7 @@ from simulation_scripts_orbmol import (
 # ========== Wrappers MD / Relax (con firma correcta) ==========
 def md_wrapper(structure_file, charge, spin, steps, tempK, timestep_fs, ensemble):
     """
-    Llama a tu run_md_simulation con el ORDEN correcto usando keywords:
-    (structure_file, num_steps, num_prerelax_steps, md_timestep, temperature_k, md_ensemble,
-     task_name='OMol', total_charge=..., spin_multiplicity=...)
+    Llama a tu run_md_simulation con keywords correctos.
     """
     try:
         if not structure_file:
@@ -150,8 +148,7 @@ def md_wrapper(structure_file, charge, spin, steps, tempK, timestep_fs, ensemble
 
 def relax_wrapper(structure_file, steps, fmax, charge, spin, relax_cell):
     """
-    Firma correcta usando keywords:
-    (structure_file, num_steps, fmax, task_name='OMol', total_charge=..., spin_multiplicity=..., relax_unit_cell=...)
+    Llama a run_relaxation_simulation con keywords correctos.
     """
     try:
         if not structure_file:
@@ -223,7 +220,7 @@ 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_html   = gr.HTML(label="Trajectory Viewer", sanitize=False)
+                    md_html   = gr.HTML(label="Trajectory Viewer")   # <- sin sanitize
                     md_log    = gr.Textbox(label="Log", interactive=False, lines=15, max_lines=25)
                     md_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=18, max_lines=28)
                     md_explain= gr.Markdown()
@@ -255,7 +252,7 @@ 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_html   = gr.HTML(label="Final Structure / Trajectory", sanitize=False)
+                    rlx_html   = gr.HTML(label="Final Structure / Trajectory")  # <- sin sanitize
                     rlx_log    = gr.Textbox(label="Log", interactive=False, lines=15, max_lines=25)
                     rlx_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=18, max_lines=28)
                     rlx_explain= gr.Markdown()