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Update app.py
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app.py
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import
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import
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import numpy as np
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import gradio as gr
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from ase.io import read, write
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from ase.io.trajectory import Trajectory
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from gradio_molecule3d import Molecule3D
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from simulation_scripts_orbmol import load_orbmol_model, run_md_simulation, run_relaxation_simulation
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import hashlib
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# Build and install gradio_molecule3d
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print("Building gradio_molecule3d...")
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@@ -17,8 +10,17 @@ whl_file = list((Path(__file__).parent / "gradio_molecule3d" / "dist").glob("*.w
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subprocess.run([sys.executable, "-m", "pip", "install", str(whl_file)], check=True)
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print("gradio_molecule3d installed successfully")
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#
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from gradio_molecule3d import Molecule3D
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# ==== Configuraci贸n Molecule3D ====
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DEFAULT_MOLECULAR_REPRESENTATIONS = [
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import subprocess
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import sys
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from pathlib import Path
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# Build and install gradio_molecule3d
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print("Building gradio_molecule3d...")
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subprocess.run([sys.executable, "-m", "pip", "install", str(whl_file)], check=True)
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print("gradio_molecule3d installed successfully")
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# Fixing order of imports
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import os
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os.environ["TORCH_DYNAMO_DISABLE"] = "1"
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import tempfile
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import numpy as np
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import gradio as gr
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from ase.io import read, write
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from ase.io.trajectory import Trajectory
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from gradio_molecule3d import Molecule3D
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from simulation_scripts_orbmol import load_orbmol_model, run_md_simulation, run_relaxation_simulation
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import hashlib
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# ==== Configuraci贸n Molecule3D ====
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DEFAULT_MOLECULAR_REPRESENTATIONS = [
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