remove redundant buttons and state handling, get random hash for output directory

app.py

@@ -65,8 +65,8 @@ with gr.Blocks(title="RFD3 Test") as demo:
 
                 """)
 
-    config_ready = gr.State(None) # whether the config is ready for running generation, takes values None, "manual", or "upload"
-    scaffold_ready = gr.State(None) # whether the scaffold is ready for running generation, takes values None, "upload", or "no_input"
+    #config_ready = gr.State(None) # whether the config is ready for running generation, takes values None, "manual", or "upload"
+    #scaffold_ready = gr.State(None) # whether the scaffold is ready for running generation, takes values None, "upload", or "no_input"
     gen_directory = gr.State(None) # the directory where generation results are saved, used to trigger the download of results as zip file
     gen_results = gr.State(None) # the results of the generation, which is a list of dicts where each dict contains batch number "batch", design number "design", path to cif file "cif_path", and path to pdb file "pdb_path".
 
@@ -75,17 +75,17 @@ with gr.Blocks(title="RFD3 Test") as demo:
         with gr.Column(scale=1):  # Left half
             gr.Markdown("Set up the configuration for your run through a valid yaml file. Choose the number of batches and designs per batch for your run.")
             config_upload = gr.File(label="Config file: .yaml or .json", file_types=[".pdb", ".yaml", ".json"])
-            config_validation_btn = gr.Button("Validate Config")
-            config_textbox = gr.Textbox(label="Configuration status", value ="Waiting for config validation...")
+            #config_validation_btn = gr.Button("Validate Config")
+            #config_textbox = gr.Textbox(label="Configuration status", value ="Waiting for config validation...")
 
 
         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"])
-            with gr.Row():
-                scaffold_validation_btn = gr.Button("Validate Scaffold")
-                no_input_btn = gr.Button("No Scaffold/Target")
-            scaffold_textbox = gr.Textbox(label="Scaffold/Target status", value ="Waiting for scaffold validation...")
+            #with gr.Row():
+            #    scaffold_validation_btn = gr.Button("Validate Scaffold")
+            #    no_input_btn = gr.Button("No Scaffold/Target")
+            #scaffold_textbox = gr.Textbox(label="Scaffold/Target status", value ="Waiting for scaffold validation...")
 
     with gr.Row():
             num_designs_per_batch = gr.Number(
@@ -116,9 +116,9 @@ with gr.Blocks(title="RFD3 Test") as demo:
 
 
     # validate the configuration
-    config_validation_btn.click(validate_config_ready, inputs=config_upload, outputs=[config_textbox, config_ready])
-    scaffold_validation_btn.click(validate_scaffold_ready_with_file, inputs=scaffold_upload, outputs=[scaffold_textbox, scaffold_ready])
-    no_input_btn.click(lambda: ("No scaffold/target will be used. Ready for unconditional generation!", "no_input"), outputs=[scaffold_textbox, scaffold_ready])
+    #config_validation_btn.click(validate_config_ready, inputs=config_upload, outputs=[config_textbox, config_ready])
+    #scaffold_validation_btn.click(validate_scaffold_ready_with_file, inputs=scaffold_upload, outputs=[scaffold_textbox, scaffold_ready])
+    #no_input_btn.click(lambda: ("No scaffold/target will be used. Ready for unconditional generation!", "no_input"), outputs=[scaffold_textbox, scaffold_ready])
 
     output_file = gr.File(label="Download RFD3 results as zip", visible=True)
 
@@ -139,20 +139,20 @@ 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, config_upload, scaffold_upload, num_batches, num_designs_per_batch, extra_args):
-        if config_ready is None or scaffold_ready is None:
+    def generate(config_upload, scaffold_upload, num_batches, num_designs_per_batch, extra_args):
+        if config_upload is None or scaffold_upload is None:
             return None, None
-        if config_ready == "upload" and scaffold_ready == "no_input":
+        if config_upload is not None and scaffold_upload is None:
             gen_directory, gen_results = generation_with_input_config(config_upload, scaffold_upload, num_batches, num_designs_per_batch, extra_args)
             return gen_directory, gen_results
-        if config_ready=="upload" and scaffold_ready=="upload":
+        if config_upload is not None and scaffold_upload is not None:
             gen_directory, gen_results = generation_with_input_config(config_upload, scaffold_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, scaffold_upload], outputs=runtextbox).then(
-        generate, inputs=[config_ready, scaffold_ready, config_upload, scaffold_upload, num_batches, num_designs_per_batch, extra_args], outputs=[gen_directory, gen_results]
+    run_btn.click(give_run_status, inputs=[num_batches, num_designs_per_batch, config_upload, scaffold_upload], outputs=runtextbox).then(
+        generate, inputs=[config_upload, scaffold_upload, num_batches, num_designs_per_batch, extra_args], outputs=[gen_directory, gen_results]
     ).then(
         update_batch_choices,
         inputs=gen_results,

utils/handle_events.py

@@ -100,16 +100,12 @@ def validate_scaffold_ready_with_file(scaffold_upload):
     else:
         return "Please upload a scaffold file or press 'No Scaffold/Target' for unconditional generation.", None
     
-def give_run_status(config_ready, scaffold_ready, num_batches, num_designs_per_batch, config_upload, scaffold_upload):
+def give_run_status(num_batches, num_designs_per_batch, config_upload, scaffold_upload):
     """
     Once the user presses on the Run Generation button, this function checks whether both config and scaffold are ready, and gives a status message about the generation run that is about to happen. If both config and scaffold are not ready, it prompts the user to ensure they are both validated before running the generation.
 
     Parameters:
     ----------
-    config_ready: gr.State
-        status string for config readiness, is "manual" if manual config is selected and valid, "upload" if upload config is selected and valid, and None if config is not ready for generation
-    scaffold_ready: gr.State
-        status string for scaffold readiness, is "upload" if scaffold file is uploaded and valid, "no_input" if no scaffold/target is selected for unconditioned generation, and None if scaffold is not ready for generation
     num_batches: gr.Number
         number of batches input by the user manually
     num_designs_per_batch: gr.Number
@@ -125,11 +121,11 @@ def give_run_status(config_ready, scaffold_ready, num_batches, num_designs_per_b
 
     
     """
-    if config_ready is None or scaffold_ready is None:
-        return gr.update(value="Please ensure both config and scaffold are validated before running the generation.")
-    elif config_ready == "upload" and scaffold_ready == "no_input":
+    if config_upload is None or scaffold_upload is None:        
+        return gr.update(value="Please ensure you have uploaded a configuration file: .yaml or .json")
+    if config_upload is not None and scaffold_upload is None:
         return gr.update(value=f"Running unconditional generation for {num_batches} batches of {num_designs_per_batch}, config uploaded from file {os.path.basename(config_upload)}")
-    elif config_ready=="upload" and scaffold_ready=="upload":
-        return gr.update(value=f"Running conditional generation for {num_batches} batches of {num_designs_per_batch}, config uploaded from file {os.path.basename(config_upload)}, scaffold uploaded a {os.path.basename(scaffold_upload)}")
+    if config_upload is not None and scaffold_upload is not None:
+        return gr.update(value=f"Running conditional generation for {num_batches} batches of {num_designs_per_batch}, config uploaded from file {os.path.basename(config_upload)}, scaffold uploaded as {os.path.basename(scaffold_upload)}")
     else:
         return gr.update(value=f"Not implemented yet")

utils/pipelines.py

@@ -10,6 +10,7 @@ from utils.handle_files import *
 import sys
 import shutil
 from time import perf_counter
+import random
 
 @spaces.GPU(duration=240)  
 def test_rfd3_from_notebook():
@@ -121,9 +122,9 @@ def generation_with_input_config(input_file, pdb_file, num_batches, num_designs_
 
     """
 
-    session_hash = gr.Request().session_hash
+    session_hash = random.getrandbits(128)
     time_stamp = time.strftime("%Y-%m-%d-%H-%M-%S")
-    directory = f"./outputs/unconditional_generation/session_{session_hash}_{time_stamp}"
+    directory = f"./outputs/generation_with_input_config/session_{session_hash}_{time_stamp}"
     os.makedirs(directory, exist_ok=False)
 
     try: