alchemist-nrel 0.2.1__py3-none-any.whl → 0.3.0__py3-none-any.whl

api/static/assets/index-CB4V1LI5.css

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api/static/index.html

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+<!doctype html>
+<html lang="en" class="dark">
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+    <script type="module" crossorigin src="/assets/index-C0_glioA.js"></script>
+    <link rel="stylesheet" crossorigin href="/assets/index-CB4V1LI5.css">
+  </head>
+  <body>
+    <div id="root"></div>
+  </body>
+</html>

api/static/vite.svg

@@ -0,0 +1 @@
+<svg xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" aria-hidden="true" role="img" class="iconify iconify--logos" width="31.88" height="32" preserveAspectRatio="xMidYMid meet" viewBox="0 0 256 257"><defs><linearGradient id="IconifyId1813088fe1fbc01fb466" x1="-.828%" x2="57.636%" y1="7.652%" y2="78.411%"><stop offset="0%" stop-color="#41D1FF"></stop><stop offset="100%" stop-color="#BD34FE"></stop></linearGradient><linearGradient id="IconifyId1813088fe1fbc01fb467" x1="43.376%" x2="50.316%" y1="2.242%" y2="89.03%"><stop offset="0%" stop-color="#FFEA83"></stop><stop offset="8.333%" stop-color="#FFDD35"></stop><stop offset="100%" stop-color="#FFA800"></stop></linearGradient></defs><path fill="url(#IconifyId1813088fe1fbc01fb466)" d="M255.153 37.938L134.897 252.976c-2.483 4.44-8.862 4.466-11.382.048L.875 37.958c-2.746-4.814 1.371-10.646 6.827-9.67l120.385 21.517a6.537 6.537 0 0 0 2.322-.004l117.867-21.483c5.438-.991 9.574 4.796 6.877 9.62Z"></path><path fill="url(#IconifyId1813088fe1fbc01fb467)" d="M185.432.063L96.44 17.501a3.268 3.268 0 0 0-2.634 3.014l-5.474 92.456a3.268 3.268 0 0 0 3.997 3.378l24.777-5.718c2.318-.535 4.413 1.507 3.936 3.838l-7.361 36.047c-.495 2.426 1.782 4.5 4.151 3.78l15.304-4.649c2.372-.72 4.652 1.36 4.15 3.788l-11.698 56.621c-.732 3.542 3.979 5.473 5.943 2.437l1.313-2.028l72.516-144.72c1.215-2.423-.88-5.186-3.54-4.672l-25.505 4.922c-2.396.462-4.435-1.77-3.759-4.114l16.646-57.705c.677-2.35-1.37-4.583-3.769-4.113Z"></path></svg>

run_api.py

@@ -0,0 +1,55 @@
+"""
+Startup script for ALchemist FastAPI server.
+
+Usage:
+    python run_api.py              # Development mode with auto-reload
+    python run_api.py --production # Production mode (no reload)
+    python run_api.py --dev        # Explicitly start in development mode
+    alchemist-web                  # Entry point (production mode by default)
+"""
+
+def main():
+    """Entry point for alchemist-web command."""
+    import uvicorn
+    import sys
+    
+    # For the alchemist-web entry point, default to production mode
+    # Only use dev mode if explicitly requested
+    is_script_call = any(arg.endswith('run_api.py') for arg in sys.argv)
+    
+    if is_script_call:
+        # Called as: python run_api.py
+        # Default to dev mode unless --production flag is present
+        production = "--production" in sys.argv or "--prod" in sys.argv
+    else:
+        # Called as: alchemist-web
+        # Default to production mode unless --dev flag is present
+        production = "--dev" not in sys.argv and "--development" not in sys.argv
+    
+    if production:
+        print("Starting ALchemist API in PRODUCTION mode...")
+        print("Access the web UI at: http://localhost:8000")
+        # Run the API server in production mode
+        uvicorn.run(
+            "api.main:app",
+            host="0.0.0.0",
+            port=8000,
+            reload=False,
+            log_level="warning",
+            workers=1  # Increase to 4 for multi-core production
+        )
+    else:
+        print("Starting ALchemist API in DEVELOPMENT mode...")
+        print("API docs: http://localhost:8000/api/docs")
+        # Run the API server in development mode
+        uvicorn.run(
+            "api.main:app",
+            host="0.0.0.0",
+            port=8000,
+            reload=True,
+            log_level="info"
+        )
+
+
+if __name__ == "__main__":
+    main()

ui/gpr_panel.py

@@ -444,10 +444,15 @@ class GaussianProcessPanel(ctk.CTkFrame):
                 
                 # Get categorical dimensions
                 categorical_variables = self.main_app.search_space_manager.get_categorical_variables()
+                
+                # Get feature columns (excluding metadata)
+                metadata_cols = {'Output', 'Noise', 'Iteration', 'Reason'}
+                feature_cols = [col for col in self.main_app.exp_df.columns if col not in metadata_cols]
+                
                 cat_dims = [
-                    list(self.main_app.exp_df.columns).index(var)
+                    feature_cols.index(var)
                     for var in categorical_variables
-                    if var in self.main_app.exp_df.columns
+                    if var in feature_cols
                 ]
                 
                 # Train using session API

ui/notifications.py

@@ -16,7 +16,16 @@ class ResultNotificationWindow:
         """
         self.window = ctk.CTkToplevel(parent)
         self.window.title("Suggested Next Experiment")
-        self.window.geometry("600x500")
+        # Increase height to avoid bottom content being cut off on smaller displays
+        # Use a taller default and enforce a reasonable minimum size
+        screen_h = self.window.winfo_screenheight()
+        default_h = min(750, int(screen_h * 0.65))
+        self.window.geometry(f"600x{default_h}")
+        # Ensure window cannot be resized smaller than a usable size
+        try:
+            self.window.minsize(560, 600)
+        except Exception:
+            pass
         self.window.lift()
         self.window.focus_force()
         self.window.grab_set()
@@ -39,16 +48,23 @@ class ResultNotificationWindow:
         # Fill strategy info tab
         self._create_strategy_info_tab(result_data)
         
-        # Add export and close buttons
+        # Add action buttons
         button_frame = ctk.CTkFrame(self.window)
         button_frame.pack(fill="x", padx=10, pady=10)
         
-        export_button = ctk.CTkButton(
+        # Store references for logging
+        self.result_data = result_data
+        self.model_data = model_data
+        self.parent = parent
+        
+        log_button = ctk.CTkButton(
             button_frame, 
-            text="Export to CSV", 
-            command=lambda: self._export_to_csv(result_data, model_data)
+            text="📝 Log to Audit Trail", 
+            command=self._log_to_audit_trail,
+            fg_color="green",
+            hover_color="darkgreen"
         )
-        export_button.pack(side="left", padx=10, pady=5)
+        log_button.pack(side="left", padx=10, pady=5)
         
         close_button = ctk.CTkButton(
             button_frame, 
@@ -146,7 +162,7 @@ class ResultNotificationWindow:
             ).pack(pady=5)
             
             # Create scrollable frame for coordinates
-            coords_scroll = ctk.CTkScrollableFrame(coords_frame, height=150)
+            coords_scroll = ctk.CTkScrollableFrame(coords_frame, height=220)
             coords_scroll.pack(fill="x", padx=10, pady=5)
             
             # Add each coordinate
@@ -232,7 +248,7 @@ class ResultNotificationWindow:
         ).pack(pady=5)
         
         # Create scrollable frame for model details
-        model_scroll = ctk.CTkScrollableFrame(model_frame, height=350)
+        model_scroll = ctk.CTkScrollableFrame(model_frame, height=520)
         model_scroll.pack(fill="both", expand=True, padx=10, pady=5)
         
         # Basic model info
@@ -342,7 +358,7 @@ class ResultNotificationWindow:
         ).pack(pady=5)
         
         # Create scrollable frame for strategy details
-        strategy_scroll = ctk.CTkScrollableFrame(strategy_frame, height=350)
+        strategy_scroll = ctk.CTkScrollableFrame(strategy_frame, height=520)
         strategy_scroll.pack(fill="both", expand=True, padx=10, pady=5)
         
         # Strategy type
@@ -479,6 +495,112 @@ class ResultNotificationWindow:
             
         except Exception as e:
             print(f"Error exporting results: {e}")
+    
+    def _log_to_audit_trail(self):
+        """Log the complete optimization decision (data + model + acquisition) to audit trail."""
+        # Show notes dialog
+        notes_dialog = AuditNotesDialog(self.window)
+        self.window.wait_window(notes_dialog)
+        
+        # Check if user cancelled
+        if notes_dialog.result is None:
+            print("Audit logging cancelled by user")
+            return
+        
+        notes = notes_dialog.result
+        
+        # Get the main app from parent chain
+        main_app = self._get_main_app()
+        if main_app is None:
+            print("Error: Could not find main app to log audit trail")
+            return
+        
+        # Get next point(s) from result data
+        next_point_df = self.result_data.get('point_df')
+        
+        # Create strategy info dict
+        strategy_type = self.result_data.get('strategy_type', 'Unknown')
+        strategy_info = {
+            'type': strategy_type,
+            'params': self.result_data.get('strategy_params'),
+            'maximize': self.result_data.get('maximize'),
+            'description': self.result_data.get('strategy_description'),
+            'notes': notes  # Add user notes
+        }
+        
+        # Store pending suggestions in main app for use with Add Point dialog
+        if next_point_df is not None and len(next_point_df) > 0:
+            # Convert DataFrame to list of dicts and add metadata
+            pending = next_point_df.to_dict('records')
+            # Attach authoritative Iteration from the session so the Add Point
+            # dialog displays the correct iteration (session.lock_acquisition
+            # may have already incremented it).
+            sess_iter = int(getattr(main_app.session.experiment_manager, '_current_iteration',
+                                     getattr(main_app.experiment_manager, '_current_iteration', 0)))
+            for suggestion in pending:
+                suggestion['_reason'] = strategy_type  # Tag with acquisition strategy name
+                suggestion['Iteration'] = int(suggestion.get('Iteration', sess_iter))
+
+            # Sync UI experiment manager iteration to session so iteration
+            # shown in other UI places is consistent.
+            try:
+                main_app.experiment_manager._current_iteration = sess_iter
+            except Exception:
+                pass
+
+            main_app.pending_suggestions = pending
+            main_app.current_suggestion_index = 0
+            
+            batch_size = len(pending)
+            if batch_size > 1:
+                print(f"✓ Stored {batch_size} pending suggestions from {strategy_type}")
+            else:
+                print(f"✓ Stored 1 pending suggestion from {strategy_type}")
+        
+        # Call the main app's logging function
+        success = main_app.log_optimization_to_audit(next_point_df, strategy_info)
+        
+        if success:
+            print("✓ Complete optimization decision logged to audit trail")
+            # Show brief success message and close window
+            import tkinter as tk
+            msg = "Optimization decision logged successfully!\n\n" \
+                  "• Data snapshot recorded\n" \
+                  "• Model parameters recorded\n" \
+                  "• Acquisition strategy recorded\n"
+            
+            if next_point_df is not None and len(next_point_df) > 0:
+                batch_size = len(next_point_df)
+                if batch_size > 1:
+                    msg += f"\n{batch_size} suggestions are now pending.\n" \
+                           f"Use 'Add Point' to enter results for each suggestion."
+                else:
+                    msg += f"\n1 suggestion is now pending.\n" \
+                           f"Use 'Add Point' to enter the result."
+            
+            tk.messagebox.showinfo("Logged to Audit Trail", msg, parent=self.window)
+            self.window.destroy()
+        else:
+            import tkinter as tk
+            tk.messagebox.showerror("Logging Failed", 
+                "Failed to log optimization decision to audit trail.\n"
+                "Check the console for details.",
+                parent=self.window)
+    
+    def _get_main_app(self):
+        """Walk up the widget tree to find the main app."""
+        widget = self.parent
+        while widget is not None:
+            if hasattr(widget, 'log_optimization_to_audit'):
+                return widget
+            # Try to get parent for CustomTkinter widgets
+            if hasattr(widget, 'master'):
+                widget = widget.master
+            elif hasattr(widget, 'main_app'):
+                widget = widget.main_app
+            else:
+                break
+        return None
 
 
 class CalibrationWarningDialog:
@@ -495,7 +617,8 @@ class CalibrationWarningDialog:
         """
         self.window = ctk.CTkToplevel(parent)
         self.window.title("⚠ Model Calibration Warning")
-        self.window.geometry("550x400")
+        # Slightly taller to ensure recommendations aren't clipped
+        self.window.geometry("600x480")
         self.window.lift()
         self.window.focus_force()
         self.window.grab_set()
@@ -652,3 +775,67 @@ def show_calibration_warning(parent, calibration_factor, backend="scikit-learn")
         CalibrationWarningDialog(parent, calibration_factor, backend)
         return True
     return False
+
+
+# ============================================================
+# Audit Notes Dialog
+# ============================================================
+
+class AuditNotesDialog(ctk.CTkToplevel):
+    """Simple dialog for entering optional notes when logging to audit trail."""
+    
+    def __init__(self, parent):
+        super().__init__(parent)
+        self.result = None  # Will be None (cancelled) or notes string (confirmed)
+        
+        self.title("Add Notes to Audit Log")
+        self.geometry("450x250")
+        
+        # Message
+        msg_label = ctk.CTkLabel(
+            self, 
+            text="Add optional notes to this audit log entry:",
+            font=('Arial', 12)
+        )
+        msg_label.pack(pady=(20, 10))
+        
+        # Notes field
+        self.notes_text = ctk.CTkTextbox(self, width=400, height=100)
+        self.notes_text.pack(pady=5, padx=20)
+        self.notes_text.focus()
+        
+        # Buttons
+        button_frame = ctk.CTkFrame(self, fg_color="transparent")
+        button_frame.pack(pady=20)
+        
+        confirm_btn = ctk.CTkButton(
+            button_frame, 
+            text="Log to Audit Trail", 
+            command=self.confirm,
+            fg_color="green",
+            hover_color="darkgreen",
+            width=150
+        )
+        confirm_btn.pack(side='left', padx=5)
+        
+        cancel_btn = ctk.CTkButton(
+            button_frame, 
+            text="Cancel", 
+            command=self.cancel,
+            width=100
+        )
+        cancel_btn.pack(side='left', padx=5)
+        
+        # Make modal
+        self.transient(parent)
+        self.grab_set()
+    
+    def confirm(self):
+        """Confirm and return notes."""
+        self.result = self.notes_text.get("1.0", "end-1c").strip()
+        self.destroy()
+    
+    def cancel(self):
+        """Cancel."""
+        self.result = None
+        self.destroy()