Update app.py

app.py

@@ -1,22 +1,3 @@
-import subprocess
-import sys
-from pathlib import Path
-
-# Instalar dependencias npm primero
-print("Installing npm dependencies...")
-frontend_path = Path(__file__).parent / "gradio_molecule3d" / "frontend"
-subprocess.run(["npm", "install"], cwd=frontend_path, check=True)
-
-# Ahora compilar
-print("Building gradio_molecule3d...")
-subprocess.run(["gradio", "cc", "build"], cwd=Path(__file__).parent / "gradio_molecule3d/", check=True)
-
-print("Installing wheel...")
-whl_files = list((Path(__file__).parent / "gradio_molecule3d" / "dist").glob("*.whl"))
-if whl_files:
-    subprocess.run([sys.executable, "-m", "pip", "install", str(whl_files[0])], check=True)
-
-# Ahora sí, imports
 import os
 os.environ["TORCH_DYNAMO_DISABLE"] = "1"
 import tempfile
@@ -178,64 +159,7 @@ def relax_wrapper(structure_file, task_name, steps, fmax, charge, spin, relax_ce
 # ==== UI ====
 with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
     with gr.Tabs():
-        # -------- HOME TAB (NUEVA) --------
-        with gr.Tab("Home"):
-            with gr.Row():
-                with gr.Column(scale=1):
-                    gr.Markdown("## Learn more about OrbMol")
-                    
-                    with gr.Accordion("What is OrbMol?", open=False):
-                        gr.Markdown("""
-OrbMol is a suite of quantum-accurate machine learning models for molecular predictions. Built on the **Orb-v3 architecture**, OrbMol provides fast and accurate calculations of energies, forces, and molecular properties at the level of advanced quantum chemistry methods.
-                        """)
-                    
-                    with gr.Accordion("Available Models", open=False):
-                        gr.Markdown("""
-**OMol** and **OMol-Direct**
-- **Training dataset**: OMol25 (>100M calculations on small molecules, biomolecules, metal complexes, and electrolytes)
-- **Level of theory**: ωB97M-V/def2-TZVPD with non-local dispersion; solvation treated explicitly
-- **Inputs**: total charge & spin multiplicity
-- **Applications**: biology, organic chemistry, protein folding, small-molecule drugs, organic liquids, homogeneous catalysis
-- **Caveats**: trained only on aperiodic systems → periodic/inorganic cases may not work well
-- **Difference**: OMol enforces energy–force consistency; OMol-Direct relaxes this for efficiency
-
-**OMat**
-- **Training dataset**: OMat24 (>100M inorganic calculations, from Materials Project, Alexandria, and far-from-equilibrium samples)
-- **Level of theory**: PBE/PBE+U with Materials Project settings; VASP 54 pseudopotentials; no dispersion
-- **Inputs**: No support for spin and charge
-- **Applications**: inorganic discovery, photovoltaics, alloys, superconductors, electronic/optical materials
-                        """)
-                    
-                    with gr.Accordion("Supported File Formats", open=False):
-                        gr.Markdown("""
-OrbMol supports: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
-                        """)
-                    
-                    with gr.Accordion("Resources & Support", open=False):
-                        gr.Markdown("""
-- [Orb-v3 paper](https://arxiv.org/abs/2504.06231)
-- [Orb-Models GitHub repository](https://github.com/orbital-materials/orb-models)
-                        """)
-                
-                with gr.Column(scale=2):
-                    gr.Image("logo_color_text.png",
-                             show_share_button=False,
-                             show_download_button=False,
-                             show_label=False,
-                             show_fullscreen_button=False)
-                    
-                    gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
-                    gr.Markdown("""
-Welcome to the OrbMol demo! Use the tabs above to access different functionalities:
-
-1. **Single Point Energy**: Calculate energies and forces
-2. **Molecular Dynamics**: Run MD simulations
-3. **Relaxation / Optimization**: Optimize structures
-
-Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
-                    """)
-        
-        # -------- SPE (IDÉNTICA A LA QUE FUNCIONABA) --------
+        # -------- SPE --------
         with gr.Tab("Single Point Energy"):
             with gr.Row():
                 with gr.Column(scale=2):
@@ -283,7 +207,7 @@ Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
                 [spe_out, spe_status, spe_viewer]
             )
 
-        # -------- MD (IDÉNTICA A LA QUE FUNCIONABA) --------
+        # -------- MD --------
         with gr.Tab("Molecular Dynamics"):
             with gr.Row():
                 with gr.Column(scale=2):
@@ -339,7 +263,7 @@ Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
                 [md_status, md_traj, md_log, md_script, md_explain, md_viewer]
             )
 
-        # -------- Relax (IDÉNTICA A LA QUE FUNCIONABA) --------
+        # -------- Relax --------
         with gr.Tab("Relaxation / Optimization"):
             with gr.Row():
                 with gr.Column(scale=2):