ivoryos 1.3.7__py3-none-any.whl → 1.3.9__py3-none-any.whl

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/routes/execute/execute.py

@@ -184,7 +184,7 @@ def run_bo():
         if not Optimizer:
             raise ValueError(f"Optimizer {optimizer_type} is not supported or not found.")
         optimizer = Optimizer(experiment_name=run_name, parameter_space=parameters, objective_config=objectives,
-                              optimizer_config=steps)
+                              optimizer_config=steps, datapath=datapath)
         runner.run_script(script=script, run_name=run_name, optimizer=optimizer,
                           logger=g.logger, socketio=g.socketio, repeat_count=repeat,
                           output_path=datapath, compiled=False, history=existing_data,

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/version.py

@@ -1 +1 @@
-__version__ = "1.3.7"
+__version__ = "1.3.9"

{ivoryos-1.3.7.dist-info → ivoryos-1.3.9.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ivoryos
-Version: 1.3.7
+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-1.3.7.dist-info → ivoryos-1.3.9.dist-info}/RECORD

@@ -3,11 +3,11 @@ ivoryos/app.py,sha256=G6kzEOVzCduj7Fc2r1rMbMFHgDzZQV0lC20Oxps7RSM,4839
 ivoryos/config.py,sha256=y3RxNjiIola9tK7jg-mHM8EzLMwiLwOzoisXkDvj0gA,2174
 ivoryos/server.py,sha256=Idr41Boa8rPsh3bVJ8xy2Flwfxa1Xu6f2T0oMp4qBEk,7121
 ivoryos/socket_handlers.py,sha256=VWVWiIdm4jYAutwGu6R0t1nK5MuMyOCL0xAnFn06jWQ,1302
-ivoryos/version.py,sha256=9peaXOar2qezOPJEKG6cD_A0aaXrzdVN8h-v6fBoBEk,22
+ivoryos/version.py,sha256=SaWgUI6v92kVfF_Qdoxbfc38bwA34RuDGZmXMqa5g3c,22
 ivoryos/optimizer/ax_optimizer.py,sha256=k7RzhNMjh3MseOE-_FADVX72lYLDyXz-XE3juSBRWTk,7116
 ivoryos/optimizer/base_optimizer.py,sha256=gNBX9m3RxoYklwEBkqeDGZlU7c6e9e5kN0ZeTtnxnCE,2044
 ivoryos/optimizer/baybe_optimizer.py,sha256=EdrrRiYO-IOx610cPXiQhH4qG8knUP0uiZ0YoyaGIU8,7954
-ivoryos/optimizer/nimo_optimizer.py,sha256=J1nR1gMI4LqOkKqqdc5Pq7r3e3R8QQTJ-TZ9l9GVPQE,6696
+ivoryos/optimizer/nimo_optimizer.py,sha256=kewmRM8wteFROUMdlQeCLanaBfBMCfP8gXSb3kTjYLM,6767
 ivoryos/optimizer/registry.py,sha256=dLMo5cszcwa06hfBxdINQIGpkHtRe5-J3J7t76Jq6X0,306
 ivoryos/routes/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 ivoryos/routes/api/api.py,sha256=97Y7pqTwOaWgZgI5ovEPxEBm6Asrt0Iy0VhBkVp2xqA,2304
@@ -52,7 +52,7 @@ ivoryos/routes/design/templates/components/modals/new_script_modal.html,sha256=p
 ivoryos/routes/design/templates/components/modals/rename_modal.html,sha256=40rLNF9JprdXekB3mv_S3OdqVuQYOe-BZSCgOnIkxJQ,1202
 ivoryos/routes/design/templates/components/modals/saveas_modal.html,sha256=N5PEqUuK3qxDFbtDKFnzHwhLarQLPHiX-XQAdQPL1AU,1555
 ivoryos/routes/execute/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-ivoryos/routes/execute/execute.py,sha256=lxJ0jHILomJ9kRBlqcnuScC6DTHVDJZRNTwz1ZC4yR8,12428
+ivoryos/routes/execute/execute.py,sha256=jCdElrV_ufzWDgtQr0UT4Ura16nFHcNVq_DwcPM1Kmo,12447
 ivoryos/routes/execute/execute_file.py,sha256=TelWYV295p4ZPhkUDJSVxfYROfVaKodEmDPTS2plQHI,2816
 ivoryos/routes/execute/templates/experiment_run.html,sha256=D-ek7ISQrIQXy4PH37TnsURihbGNdpCgdTC8w79cwQc,10355
 ivoryos/routes/execute/templates/components/error_modal.html,sha256=5Dmp9V0Ys6781Y-pKn_mc4N9J46c8EwIkjkHX22xCsw,1025
@@ -93,12 +93,12 @@ ivoryos/utils/form.py,sha256=f1yXHlOQX1YnJ2j_UW6iHmh4pTAGAs9sAlhyQB8yBIo,22505
 ivoryos/utils/global_config.py,sha256=leYoEXvAS0AH4xQpYsqu4HI9CJ9-wiLM-pIh_bEG4Ak,3087
 ivoryos/utils/llm_agent.py,sha256=-lVCkjPlpLues9sNTmaT7bT4sdhWvV2DiojNwzB2Lcw,6422
 ivoryos/utils/py_to_json.py,sha256=ZtejHgwdEAUCVVMYeVNR8G7ceLINue294q6WpiJ6jn0,9734
-ivoryos/utils/script_runner.py,sha256=gIYdTEFNWZFmPf9cf31y3wAUKUeJk_qnjohYDKevWNw,20749
+ivoryos/utils/script_runner.py,sha256=9xlUOhb9G27jksNsu1SDAlosnfb-0K0xXOHgLsxFwjw,21073
 ivoryos/utils/serilize.py,sha256=lkBhkz8r2bLmz2_xOb0c4ptSSOqjIu6krj5YYK4Nvj8,6784
 ivoryos/utils/task_runner.py,sha256=xiMzK8gQ0mHsg0A1Ah8fmXe3azpaJh4hJiQJLHA11ZQ,3682
 ivoryos/utils/utils.py,sha256=dIc4BO55eS3lCA0nhbIncS5d7sLaKZy5hJS1I_Sm45o,14949
-ivoryos-1.3.7.dist-info/licenses/LICENSE,sha256=p2c8S8i-8YqMpZCJnadLz1-ofxnRMILzz6NCMIypRag,1084
-ivoryos-1.3.7.dist-info/METADATA,sha256=b4vaTs88sF290jix6Yiwlw0RbwIVUoNiDUg2KfjTWXM,8516
-ivoryos-1.3.7.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-ivoryos-1.3.7.dist-info/top_level.txt,sha256=FRIWWdiEvRKqw-XfF_UK3XV0CrnNb6EmVbEgjaVazRM,8
-ivoryos-1.3.7.dist-info/RECORD,,
+ivoryos-1.3.9.dist-info/licenses/LICENSE,sha256=p2c8S8i-8YqMpZCJnadLz1-ofxnRMILzz6NCMIypRag,1084
+ivoryos-1.3.9.dist-info/METADATA,sha256=XgdSDR0_DjiA3C_WxAvSBsLZIKCBsb-bq_gw6WPwg7M,8516
+ivoryos-1.3.9.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+ivoryos-1.3.9.dist-info/top_level.txt,sha256=FRIWWdiEvRKqw-XfF_UK3XV0CrnNb6EmVbEgjaVazRM,8
+ivoryos-1.3.9.dist-info/RECORD,,