add support for extra args for rfdiffusion3

app.py

@@ -65,7 +65,15 @@ with gr.Blocks(title="RFD3 Test") as demo:
 
             config_validation_btn = gr.Button("Validate Config")
             config_textbox = gr.Textbox(value ="Waiting for config validation...")
-        
+
+            with gr.Accordion(label="Advanced Options", open=False):
+                extra_args = gr.Textbox(
+                    label="Additional CLI Arguments",
+                    placeholder="e.g., inference_sampler.step_scale=3 inference_sampler.gamma_0=0.2",
+                    lines=3,
+                    info="Add extra RFD3 CLI arguments here (optional)"
+                )
+
         with gr.Column(scale=1):  # Right half
             gr.Markdown("Upload your target/scaffold structure as a PDB file to condition the generation. Press 'No Scaffold/Target' if you want to run an unconditional generation.")
             scaffold_upload = gr.File(label="Target/Scaffold PDB", file_types=[".pdb"])
@@ -102,17 +110,17 @@ with gr.Blocks(title="RFD3 Test") as demo:
     display_state = gr.Textbox(label="Selected Batch and Design", visible=True)
     display_state.value = "Please Select a Batch and Design number to show sequence"
     
-    def generate(config_ready, scaffold_ready, num_batches, num_designs_per_batch, config_upload):
+    def generate(config_ready, scaffold_ready, num_batches, num_designs_per_batch, config_upload, extra_args):
         if config_ready is None or scaffold_ready is None:
             return None, None
         if config_ready == "upload" and scaffold_ready == "no_input":
-            gen_directory, gen_results = unconditional_generation_with_input_config(config_upload, num_batches, num_designs_per_batch)
+            gen_directory, gen_results = unconditional_generation_with_input_config(config_upload, num_batches, num_designs_per_batch, extra_args)
             return gen_directory, gen_results
         else:
             return None, None
         
     run_btn.click(give_run_status, inputs=[config_ready, scaffold_ready, num_batches, num_designs_per_batch, config_upload], outputs=runtextbox).then(
-        generate, inputs=[config_ready, scaffold_ready, num_batches, num_designs_per_batch, config_upload], outputs=[gen_directory, gen_results]
+        generate, inputs=[config_ready, scaffold_ready, num_batches, num_designs_per_batch, config_upload, extra_args], outputs=[gen_directory, gen_results]
     ).then(
         update_batch_choices,
         inputs=gen_results,

utils/pipelines.py

@@ -99,7 +99,7 @@ def unconditional_generation(num_batches, num_designs_per_batch, length):
         raise RuntimeError(f"Error during generation: {str(e)}")
     
 @spaces.GPU(duration=300) 
-def unconditional_generation_with_input_config(input_file, num_batches, num_designs_per_batch):
+def unconditional_generation_with_input_config(input_file, num_batches, num_designs_per_batch, extra_args):
     """
     Runs an unconditional generation with the specified input config file. Saves the generated structures to a timestamped directory in the outputs folder and returns the path to the directory along with a list of the generated structures' file paths.
 
@@ -125,6 +125,8 @@ def unconditional_generation_with_input_config(input_file, num_batches, num_desi
     try: 
         
         command = f"rfd3 design inputs={input_file} out_dir={directory} n_batches={num_batches} diffusion_batch_size={num_designs_per_batch}"
+        if extra_args:
+            command += f" {extra_args}"
         print(f"Running command: {command}")
         subprocess.run(command, shell=True, check=True, capture_output=True, text=True)