ivoryos 1.3.8__tar.gz → 1.3.9__tar.gz

{ivoryos-1.3.8 → ivoryos-1.3.9}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ivoryos
-Version: 1.3.8
+Version: 1.3.9
 Summary: an open-source Python package enabling Self-Driving Labs (SDLs) interoperability
 Author-email: Ivory Zhang <ivoryzhang@chem.ubc.ca>
 License: MIT

{ivoryos-1.3.8 → ivoryos-1.3.9}/ivoryos/optimizer/nimo_optimizer.py

@@ -17,14 +17,14 @@ class NIMOOptimizer(OptimizerBase):
             {"name": "param_3", "type": "range", "bounds": [0 10], "value_type": "int"},
         ]
         :param objective_config: objective configuration
-                [
+        [
             {"name": "obj_1", "minimize": True, "weight": 1},
             {"name": "obj_2", "minimize": False, "weight": 1}
         ]
         :param optimizer_config: optimizer configuration
-        optimizer_config={
-            "step_1": {"model": "Random", "num_samples": 10},
-            "step_2": {"model": "BOTorch"}
+        {
+            "step_1": {"model": "RE", "num_samples": 10},
+            "step_2": {"model": "PDC"}
         }
         """
         self.current_step = 0
@@ -35,13 +35,15 @@ class NIMOOptimizer(OptimizerBase):
 
         super().__init__(experiment_name, parameter_space, objective_config, optimizer_config, datapath)
 
+        os.makedirs(os.path.join(self.datapath, "nimo_data"), exist_ok=True)
+
         step_1 = optimizer_config.get("step_1", {})
         step_2 = optimizer_config.get("step_2", {})
         self.step_1_generator = step_1.get("model", "RE")
         self.step_1_batch_num = step_1.get("num_samples", 1)
         self.step_2_generator = step_2.get("model", "PDC")
-        self.candidates = os.path.join(self.datapath, f"{self.experiment_name}_candidates.csv")
-        self.proposals = os.path.join(self.datapath, f"{self.experiment_name}_proposals.csv")
+        self.candidates = os.path.join(self.datapath, "nimo_data", f"{self.experiment_name}_candidates.csv")
+        self.proposals = os.path.join(self.datapath, "nimo_data", f"{self.experiment_name}_proposals.csv")
         self.n_objectives = len(self.objective_config)
         self._create_candidates_csv()
 
@@ -129,8 +131,8 @@ class NIMOOptimizer(OptimizerBase):
             "parameter_types": ["choice"],
             "multiple_objectives": True,
             "optimizer_config": {
-                "step_1": {"model": ["RE", "ES", "PDC"], "num_samples": 5},
-                "step_2": {"model": ["PHYSBO", "BLOX", "PTR", "SLESA", "BOMP", "COMBI"]}
+                "step_1": {"model": ["RE", "ES"], "num_samples": 5},
+                "step_2": {"model": ["PHYSBO", "PDC", "BLOX", "PTR", "SLESA", "BOMP", "COMBI"]}
             },
         }
 

{ivoryos-1.3.8 → ivoryos-1.3.9}/ivoryos/utils/script_runner.py

@@ -110,6 +110,8 @@ class ScriptRunner:
         :return: The final result of the function execution
         """
         _func_str = script.python_script or script.compile()
+        _, return_list = script.config_return()
+
         step_list: list = script.convert_to_lines(_func_str).get(section_name, [])
         global deck
         # global deck, registered_workflows
@@ -230,8 +232,8 @@ class ScriptRunner:
             # step_list: list = script.convert_to_lines(_func_str).get(section_name, [])
             if not step.run_error or not self.retry:
                 index += 1
-
-        return exec_locals  # Return the 'results' variable
+        output = {key: value for key, value in exec_locals.items() if key in return_list}
+        return output  # Return the 'results' variable
 
     def _run_with_stop_check(self, script: Script, repeat_count: int, run_name: str, logger, socketio, config, bo_args,
                              output_path, current_app, compiled, history=None, optimizer=None):
@@ -250,6 +252,8 @@ class ScriptRunner:
             db.session.add(run)
             db.session.flush()
             run_id = run.id  # Save the ID
+            db.session.commit()
+
             try:
 
                 global_config.runner_status = {"id":run_id, "type": "workflow"}
@@ -281,10 +285,13 @@ class ScriptRunner:
                 self.lock.release()
         with current_app.app_context():
             run = db.session.get(WorkflowRun, run_id)
-            run.end_time = datetime.now()
-            run.data_path = filename
-            run.run_error = error_flag
-            db.session.commit()
+            if run is None:
+                logger.info("Error: Run not found in database.")
+            else:
+                run.end_time = datetime.now()
+                run.data_path = filename
+                run.run_error = error_flag
+                db.session.commit()
 
 
     def _run_actions(self, script, section_name="", logger=None, socketio=None, run_id=None):
@@ -422,6 +429,7 @@ class ScriptRunner:
                 except Exception as e:
                     logger.info(f'Optimization error: {e}')
                     break
+            # Optimizer for UI
             elif optimizer:
                 try:
                     parameters = optimizer.suggest(1)

ivoryos-1.3.9/ivoryos/version.py

@@ -0,0 +1 @@
+__version__ = "1.3.9"

{ivoryos-1.3.8 → ivoryos-1.3.9}/ivoryos.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ivoryos
-Version: 1.3.8
+Version: 1.3.9
 Summary: an open-source Python package enabling Self-Driving Labs (SDLs) interoperability
 Author-email: Ivory Zhang <ivoryzhang@chem.ubc.ca>
 License: MIT

ivoryos-1.3.8/ivoryos/version.py

@@ -1 +0,0 @@
-__version__ = "1.3.8"