added time warning about simulation run time

quantum_utils.py

@@ -90,7 +90,6 @@ def vqe_callback(xk):
         logging.error(f"Error in VQE callback: {str(e)}")
         return False
 
-@spaces.GPU
 def validate_ansatz(kernel_generator, init_params, qubit_num, electron_num):
     """Validate the ansatz kernel before VQE."""
     try:
@@ -117,7 +116,6 @@ def validate_ansatz(kernel_generator, init_params, qubit_num, electron_num):
 # ----------------------------------------------------------
 # New or updated utility function for generating a Hamiltonian
 # ----------------------------------------------------------
-@spaces.GPU
 def create_molecular_hamiltonian(geometry: list[tuple[str, tuple[float, float, float]]],
                                  basis: str,
                                  multiplicity: int,
@@ -165,7 +163,7 @@ def create_molecular_hamiltonian(geometry: list[tuple[str, tuple[float, float, f
 # ----------------------------------------------------------
 # New or updated function for generating a UCCSD ansatz kernel
 # ----------------------------------------------------------
-@cudaq.kernel
+@cudaq.kernel #required to create the kernel object for Nvidia 
 def kernel(qubit_num: int, electron_num: int, thetas: list[float]):
     """
     Generate a UCCSD ansatz kernel given the number of qubits and electrons.
@@ -225,7 +223,7 @@ def expand_geometry(geometry_template: List[List[Any]], scale_factor: float) ->
     
     return scaled_geometry
 
-@spaces.GPU
+
 def generate_hamiltonian(molecule_data: Dict[str, Any],
                         scale_factor: float) -> Dict[str, Any]:
     """
@@ -253,8 +251,6 @@ def generate_hamiltonian(molecule_data: Dict[str, Any],
     gpu_time = molecule_data.get('GPU_time', 60)
     logger.info(f"Generating Hamiltonian with GPU time: {gpu_time}")
     
-    # Decorate the function with the correct GPU time
-    # @spaces.GPU(duration=gpu_time)
     def _generate_hamiltonian_inner():
         logging.info(f"Generating Hamiltonian for {molecule_data['name']} with scale factor {scale_factor}")
         
@@ -316,7 +312,6 @@ def generate_hamiltonian(molecule_data: Dict[str, Any],
     
     return _generate_hamiltonian_inner()
 
-@spaces.GPU
 def run_vqe_simulation(molecule_data: Dict[str, Any],
                       scale_factor: float,
                       hamiltonian_only: bool = False) -> Dict[str, Any]:
@@ -337,16 +332,14 @@ def run_vqe_simulation(molecule_data: Dict[str, Any],
     Dict[str, Any]
         The dictionary containing either just Hamiltonian info or full VQE results
     """
-    # Get GPU time and max iterations from molecule data or use defaults
-    logger.info(f"Running VQE simulation with GPU time")
+    # Get GPU time from molecule data or use default
     gpu_time = molecule_data.get('GPU_time', 60)
-    logger.info(f"GPU time: {gpu_time}")
-    # Decorate the function with the correct GPU time
-    logger.info(f"Adding GPU time decorator: {gpu_time}")
-    
-    setup_target()
+    logger.info(f"Running VQE simulation with GPU time: {gpu_time}")
     
+    @spaces.GPU(duration=gpu_time)
     def _run_vqe_simulation_inner():
+        setup_target()
+        
         # Generate Hamiltonian and get system parameters
         logger.info("Generating Hamiltonian")
         ham_info = generate_hamiltonian(molecule_data, scale_factor)

visualization.py

@@ -35,6 +35,9 @@ def format_molecule_params(molecule_data: dict) -> str:
         HTML formatted string of parameters
     """
     try:
+        # Get GPU time in minutes
+        gpu_minutes = molecule_data.get('GPU_time', 60) / 60
+        
         # Create a formatted HTML string with molecule parameters
         params_html = f"""
         <div style='font-family: monospace; padding: 10px;'>
@@ -44,6 +47,7 @@ def format_molecule_params(molecule_data: dict) -> str:
                 <li><b>Electrons:</b> {molecule_data.get('electron_count', 'N/A')}</li>
                 <li><b>Basis:</b> {molecule_data.get('basis', 'N/A')}, <b>Spatial Orbitals:</b> {molecule_data.get('spatial_orbitals', 'N/A')}</li>
                 <li><b>Charge:</b> {molecule_data.get('charge', 'N/A')}</li>
+                <li><b>Simulation time: up to {gpu_minutes:.1f} minutes</b></li>
             </ul>
         </div>
         """