testing gradio app.py

app.py

@@ -1,15 +1,6 @@
-"""
-Minimal Hugging Face Space sanity-check app.
-
-Purpose:
-- Verify imports from applications/
-- Verify Hugging Face model downloads
-- Verify predictors run end-to-end
-"""
-
 import os
+import gradio as gr
 
-# Silence HF noise (optional but nice)
 os.environ["HF_HUB_DISABLE_PROGRESS_BARS"] = "1"
 os.environ["HF_HUB_DISABLE_TELEMETRY"] = "1"
 
@@ -18,45 +9,49 @@ from applications.molecule_generator.main import run as run_molecule_generator
 from core.config import EvolutionConfig
 
 
-def test_pure_predictor():
-    print("=== Testing Pure Predictor ===")
+def pure_predict(smiles):
     config = {
         "mode": "1",
-        "smiles": "CCC",  # propane
+        "smiles": smiles,
     }
-
-    result = run_pure_predictor(config)
-
-    print("Pure predictor output:")
-    for k, v in result.items():
-        print(f"  {k}: {v}")
-
-    print("✓ Pure predictor OK\n")
+    return run_pure_predictor(config)
 
 
-def test_molecule_generator():
-    print("=== Testing Molecule Generator ===")
-
+def generate_molecules(target_cn, generations, population_size):
     config = EvolutionConfig(
-        target_cn=55,
-        generations=1,
-        population_size=10,
+        target_cn=target_cn,
+        generations=generations,
+        population_size=population_size,
         minimize_ysi=False,
         maximize_cn=False,
     )
 
     final_df, pareto_df = run_molecule_generator(config)
 
-    print("Final population shape:", final_df.shape)
-    print("Pareto front shape:", pareto_df.shape)
+    return final_df, pareto_df
 
-    print("✓ Molecule generator OK\n")
 
+with gr.Blocks(title="Biofuel Optimiser – Generator Debug UI") as demo:
+    gr.Markdown("# 🧪 Molecule Generator Sanity Check")
 
-if __name__ == "__main__":
-    print("🚀 Biofuel Optimiser – HF Space sanity check\n")
+    with gr.Tab("Pure Predictor"):
+        smiles = gr.Textbox(label="SMILES", value="CCC")
+        out_json = gr.JSON()
+        gr.Button("Predict").click(pure_predict, smiles, out_json)
+
+    with gr.Tab("Molecule Generator"):
+        target_cn = gr.Number(label="Target CN", value=55)
+        generations = gr.Slider(1, 5, value=1, step=1)
+        pop_size = gr.Slider(10, 200, value=50, step=10)
 
-    test_pure_predictor()
-    test_molecule_generator()
+        out_final = gr.Dataframe(label="Final Population")
+        out_pareto = gr.Dataframe(label="Pareto Front")
 
-    print("🎉 All checks passed. Space is wired correctly.")
+        gr.Button("Generate").click(
+            generate_molecules,
+            inputs=[target_cn, generations, pop_size],
+            outputs=[out_final, out_pareto],
+        )
+
+if __name__ == "__main__":
+    demo.launch()

requirements.txt

@@ -14,4 +14,5 @@ crem==0.2.16
 joblib==1.5.2
 tqdm==4.67.1
 huggingface_hub==1.2.1
-pytest==9.0.2
+pytest==9.0.2
+gradio==3.37.1