modifs main

app.py

@@ -1,8 +1,20 @@
-import gradio as gr
-from modal_app import app, square
+from pathlib import Path
+from typing import Optional
+from uuid import uuid4
+import hashlib
+import json
 
-def compute_square(x):
-    """Compute the square of a number.
+import gradio as gr
+from modal_app import app, chai1_inference, download_inference_dependencies, here, 
+  
+def compute_Chai1(
+    force_redownload: bool = False,
+    fasta_file: Optional[str] = None,
+    inference_config_file: Optional[str] = None,
+    output_dir: Optional[str] = None,
+    run_id: Optional[str] = None,
+):
+    """Compute a Chai1 simulation.
 
     Args:
         x (float | int): The number to square.
@@ -11,11 +23,39 @@ def compute_square(x):
         float: The square of the input number.
     """
     with app.run():
-        return square.remote(float(x))
+        
+        print("🧬 checking inference dependencies")
+        download_inference_dependencies.remote(force=force_redownload)
+
+        if fasta_file is None:
+            fasta_file = here / "inputs" / "chai1_default_input.fasta"
+        print(f"🧬 running Chai inference on {fasta_file}")
+        fasta_content = Path(fasta_file).read_text()
+
+        if inference_config_file is None:
+            inference_config_file = here / "inputs" / "chai1_quick_inference.json"
+        print(f"🧬 loading Chai inference config from {inference_config_file}")
+        inference_config = json.loads(Path(inference_config_file).read_text())
+
+        if run_id is None:
+            run_id = hashlib.sha256(uuid4().bytes).hexdigest()[:8]  # short id
+        print(f"🧬 running inference with {run_id=}")
+
+        results = chai1_inference.remote(fasta_content, inference_config, run_id)
+
+        if output_dir is None:
+            output_dir = Path("./results")
+            output_dir.mkdir(parents=True, exist_ok=True)
+
+        print(f"🧬 saving results to disk locally in {output_dir}")
+        for ii, (scores, cif) in enumerate(results):
+            (Path(output_dir) / f"{run_id}-scores.model_idx_{ii}.npz").write_bytes(scores)
+            (Path(output_dir) / f"{run_id}-preds.model_idx_{ii}.cif").write_text(cif)
+
 
 # Create a standard Gradio interface
 demo = gr.Interface(
-    fn=compute_square,
+    fn=compute_Chai1,
     inputs=gr.Number(label="Enter a number"),
     outputs=gr.Number(label="Square of the number"),
     title="Compute Square using Modal",

modal_app.py

@@ -1,9 +1,5 @@
 # Import necessary libraries
-import hashlib
-import json
 from pathlib import Path
-from typing import Optional
-from uuid import uuid4
 
 import modal