alchemist-nrel 0.3.1__py3-none-any.whl → 0.3.2__py3-none-any.whl

{alchemist_nrel-0.3.1.dist-info → alchemist_nrel-0.3.2.dist-info}/METADATA

@@ -1,14 +1,14 @@
 Metadata-Version: 2.4
 Name: alchemist-nrel
-Version: 0.3.1
+Version: 0.3.2
 Summary: Active learning and optimization toolkit for chemical and materials research
 Author-email: Caleb Coatney <caleb.coatney@nrel.gov>
 License: BSD-3-Clause
-Project-URL: Homepage, https://github.com/NREL/ALchemist
-Project-URL: Documentation, https://nrel.github.io/ALchemist/
-Project-URL: Source, https://github.com/NREL/ALchemist
-Project-URL: Bug Tracker, https://github.com/NREL/ALchemist/issues
-Project-URL: Changelog, https://github.com/NREL/ALchemist/releases
+Project-URL: Homepage, https://github.com/NatLabRockies/ALchemist
+Project-URL: Documentation, https://natlabrockies.github.io/ALchemist/
+Project-URL: Source, https://github.com/NatLabRockies/ALchemist
+Project-URL: Bug Tracker, https://github.com/NatLabRockies/ALchemist/issues
+Project-URL: Changelog, https://github.com/NatLabRockies/ALchemist/releases
 Keywords: active learning,bayesian optimization,gaussian processes,materials science,chemistry
 Classifier: Development Status :: 4 - Beta
 Classifier: Intended Audience :: Science/Research
@@ -70,7 +70,7 @@ ALchemist is a modular Python toolkit that brings active learning and Bayesian o
 ## Documentation
 
 Full user guide and documentation:  
-[https://nrel.github.io/ALchemist/](https://nrel.github.io/ALchemist/)
+[https://natlabrockies.github.io/ALchemist/](https://natlabrockies.github.io/ALchemist/)
 
 ---
 
@@ -108,7 +108,7 @@ Session files (JSON format) are fully interoperable between desktop and web appl
 - **Autonomous Optimization**: Use the REST API to integrate ALchemist with automated laboratory equipment for real-time process control
 - **Remote Monitoring**: Web dashboard provides read-only monitoring mode when ALchemist is being remote-controlled
 
-For detailed application examples, see [Use Cases](https://nrel.github.io/ALchemist/use_cases/) in the documentation.
+For detailed application examples, see [Use Cases](https://natlabrockies.github.io/ALchemist/use_cases/) in the documentation.
 
 ---
 
@@ -133,10 +133,10 @@ pip install alchemist-nrel
 > *Note: This installs the latest unreleased version. The web application is not pre-built with this method because static build files are not included in the repository.*
 
 ```bash
-pip install git+https://github.com/NREL/ALchemist.git
+pip install git+https://github.com/NatLabRockies/ALchemist.git
 ```
 
-For advanced installation options, Docker deployment, and development setup, see the [Advanced Installation Guide](https://nrel.github.io/ALchemist/#advanced-installation) in the documentation.
+For advanced installation options, Docker deployment, and development setup, see the [Advanced Installation Guide](https://natlabrockies.github.io/ALchemist/#advanced-installation) in the documentation.
 
 ---
 
@@ -153,7 +153,7 @@ Opens at [http://localhost:8000/app](http://localhost:8000/app)
 alchemist
 ```
 
-For detailed usage instructions, see [Getting Started](https://nrel.github.io/ALchemist/) in the documentation.
+For detailed usage instructions, see [Getting Started](https://natlabrockies.github.io/ALchemist/) in the documentation.
 
 ---
 
@@ -165,7 +165,7 @@ ALchemist is under active development at NLR as part of the DataHub project with
 
 ## Issues & Troubleshooting
 
-If you encounter any issues or have questions, please [open an issue on GitHub](https://github.com/NREL/ALchemist/issues) or contact ccoatney@nrel.gov.
+If you encounter any issues or have questions, please [open an issue on GitHub](https://github.com/NatLabRockies/ALchemist/issues) or contact ccoatney@nrel.gov.
 
 For the latest known issues and troubleshooting tips, see the [Issues & Troubleshooting Log](docs/ISSUES_LOG.md).
 
@@ -181,5 +181,5 @@ This project is licensed under the BSD 3-Clause License. See the [LICENSE](LICEN
 
 ## Repository
 
-[https://github.com/NREL/ALchemist](https://github.com/NREL/ALchemist)
+[https://github.com/NatLabRockies/ALchemist](https://github.com/NatLabRockies/ALchemist)
 

{alchemist_nrel-0.3.1.dist-info → alchemist_nrel-0.3.2.dist-info}/RECORD

@@ -1,66 +1,71 @@
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{alchemist_nrel-0.3.1.dist-info → alchemist_nrel-0.3.2.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (80.9.0)
+Generator: setuptools (80.10.2)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

api/main.py

@@ -32,7 +32,7 @@ logger = logging.getLogger(__name__)
 app = FastAPI(
     title="ALchemist API",
     description="REST API for Bayesian optimization and active learning",
-    version="0.3.0",
+    version="0.3.2",
     docs_url="/api/docs",
     redoc_url="/api/redoc",
     openapi_url="/api/openapi.json"

api/models/requests.py

@@ -109,6 +109,58 @@ class AddExperimentRequest(BaseModel):
     )
 
 
+class StageExperimentRequest(BaseModel):
+    """Request to stage an experiment for later execution."""
+    inputs: Dict[str, Union[float, int, str]] = Field(..., description="Variable values")
+    reason: Optional[str] = Field(None, description="Reason for this experiment (e.g., acquisition strategy)")
+    
+    model_config = ConfigDict(
+        json_schema_extra={
+            "example": {
+                "inputs": {"temperature": 375.2, "catalyst": "B"},
+                "reason": "qEI"
+            }
+        }
+    )
+
+
+class StageExperimentsBatchRequest(BaseModel):
+    """Request to stage multiple experiments at once."""
+    experiments: List[Dict[str, Union[float, int, str]]] = Field(..., description="List of experiment inputs")
+    reason: Optional[str] = Field(None, description="Reason for these experiments")
+    
+    model_config = ConfigDict(
+        json_schema_extra={
+            "example": {
+                "experiments": [
+                    {"temperature": 375.2, "catalyst": "B"},
+                    {"temperature": 412.8, "catalyst": "A"}
+                ],
+                "reason": "qEI batch"
+            }
+        }
+    )
+
+
+class CompleteStagedExperimentsRequest(BaseModel):
+    """Request to complete staged experiments with outputs."""
+    outputs: List[float] = Field(..., description="Output values for staged experiments (same order)")
+    noises: Optional[List[float]] = Field(None, description="Measurement uncertainties (optional)")
+    iteration: Optional[int] = Field(None, description="Iteration number (auto-assigned if None)")
+    reason: Optional[str] = Field(None, description="Reason (uses staged reason if not provided)")
+    
+    model_config = ConfigDict(
+        json_schema_extra={
+            "example": {
+                "outputs": [0.87, 0.92],
+                "noises": [0.02, 0.03],
+                "iteration": 5,
+                "reason": "qEI"
+            }
+        }
+    )
+
+
 class AddExperimentsBatchRequest(BaseModel):
     """Request to add multiple experiments."""
     experiments: List[AddExperimentRequest] = Field(..., description="List of experiments")

api/models/responses.py

@@ -15,7 +15,7 @@ class SessionCreateResponse(BaseModel):
     """Response when creating a new session."""
     session_id: str = Field(..., description="Unique session identifier")
     created_at: str = Field(..., description="Session creation timestamp")
-    expires_at: str = Field(..., description="Session expiration timestamp")
+    expires_at: Optional[str] = Field(None, description="Legacy field - no longer used (sessions don't expire)")
     
     model_config = ConfigDict(
         json_schema_extra={
@@ -58,7 +58,7 @@ class SessionInfoResponse(BaseModel):
     session_id: str
     created_at: str
     last_accessed: str
-    expires_at: str
+    expires_at: Optional[str] = None  # Legacy field - no longer used
     search_space: Dict[str, Any]
     data: DataSummary
     model: Optional[ModelSummary]
@@ -200,6 +200,83 @@ class InitialDesignResponse(BaseModel):
     )
 
 
+# ============================================================
+# Staged Experiments Models
+# ============================================================
+
+class StagedExperimentResponse(BaseModel):
+    """Response when staging an experiment."""
+    message: str = "Experiment staged successfully"
+    n_staged: int = Field(..., description="Total number of staged experiments")
+    staged_inputs: Dict[str, Any] = Field(..., description="The staged experiment inputs")
+    
+    model_config = ConfigDict(
+        json_schema_extra={
+            "example": {
+                "message": "Experiment staged successfully",
+                "n_staged": 3,
+                "staged_inputs": {"temperature": 375.2, "catalyst": "B"}
+            }
+        }
+    )
+
+
+class StagedExperimentsListResponse(BaseModel):
+    """Response containing all staged experiments."""
+    experiments: List[Dict[str, Any]] = Field(..., description="List of staged experiment inputs (variable values only)")
+    n_staged: int = Field(..., description="Number of staged experiments")
+    reason: Optional[str] = Field(None, description="Reason/strategy for these staged experiments")
+    
+    model_config = ConfigDict(
+        json_schema_extra={
+            "example": {
+                "experiments": [
+                    {"temperature": 375.2, "catalyst": "B"},
+                    {"temperature": 412.8, "catalyst": "A"}
+                ],
+                "n_staged": 2,
+                "reason": "qEI"
+            }
+        }
+    )
+
+
+class StagedExperimentsClearResponse(BaseModel):
+    """Response when clearing staged experiments."""
+    message: str = "Staged experiments cleared"
+    n_cleared: int = Field(..., description="Number of experiments cleared")
+    
+    model_config = ConfigDict(
+        json_schema_extra={
+            "example": {
+                "message": "Staged experiments cleared",
+                "n_cleared": 3
+            }
+        }
+    )
+
+
+class StagedExperimentsCompletedResponse(BaseModel):
+    """Response when completing staged experiments with outputs."""
+    message: str = "Staged experiments completed and added to dataset"
+    n_added: int = Field(..., description="Number of experiments added")
+    n_experiments: int = Field(..., description="Total experiments in dataset")
+    model_trained: bool = Field(default=False, description="Whether model was auto-trained")
+    training_metrics: Optional[Dict[str, Any]] = Field(None, description="Training metrics if auto-trained")
+    
+    model_config = ConfigDict(
+        json_schema_extra={
+            "example": {
+                "message": "Staged experiments completed and added to dataset",
+                "n_added": 2,
+                "n_experiments": 15,
+                "model_trained": True,
+                "training_metrics": {"rmse": 0.05, "r2": 0.92}
+            }
+        }
+    )
+
+
 # ============================================================
 # Model Training Models
 # ============================================================