fix: Use executorlib with context

amorphouspy_api/src/amorphouspy_api/app.py

@@ -107,41 +107,40 @@ def submit_to_executor(request_data: dict) -> dict:
     """
     try:
         # Create fresh executor to properly detect cached results
-        exe = get_executor(cache_directory=MELTQUENCH_PROJECT_DIR)
-
-        # Get LAMMPS-specific resource configuration
-        lammps_resource_dict = get_lammps_resource_dict()
-
-        # Submit the workflow - this returns a future for the final result
-        future = run_meltquench_workflow(
-            executor=exe,
-            components=request_data["components"],
-            values=request_data["values"],
-            n_atoms=request_data["n_atoms"],
-            potential_type=request_data["potential_type"],
-            heating_rate=request_data["heating_rate"],
-            cooling_rate=request_data["cooling_rate"],
-            n_print=request_data["n_print"],
-            lammps_resource_dict=lammps_resource_dict,
-        )
+        with get_executor(cache_directory=MELTQUENCH_PROJECT_DIR) as exe:
+            # Get LAMMPS-specific resource configuration
+            lammps_resource_dict = get_lammps_resource_dict()
+
+            # Submit the workflow - this returns a future for the final result
+            future = run_meltquench_workflow(
+                executor=exe,
+                components=request_data["components"],
+                values=request_data["values"],
+                n_atoms=request_data["n_atoms"],
+                potential_type=request_data["potential_type"],
+                heating_rate=request_data["heating_rate"],
+                cooling_rate=request_data["cooling_rate"],
+                n_print=request_data["n_print"],
+                lammps_resource_dict=lammps_resource_dict,
+            )
 
-        # Wait briefly for cache check to complete (happens in background thread)
-        # With wait=False, executorlib checks cache asynchronously
-        for _ in range(10):  # Up to 1 second
-            if future.done():
-                break
-            time.sleep(0.1)
-
-        # Check if result is already available (from cache or completed)
-        if future.done() and not future.cancelled():
-            try:
-                result = future.result()
-                # Serialize using MeltquenchResult to handle ASE Atoms objects
-                serialized_result = MeltquenchResult(**result).model_dump()
-                return {"state": "complete", "result": serialized_result}
-            except Exception as e:
-                logger.exception("Job failed with exception")
-                return {"state": "error", "error": str(e)}
+            # Wait briefly for cache check to complete (happens in background thread)
+            # With wait=False, executorlib checks cache asynchronously
+            for _ in range(10):  # Up to 1 second
+                if future.done():
+                    break
+                time.sleep(0.1)
+
+            # Check if result is already available (from cache or completed)
+            if future.done() and not future.cancelled():
+                try:
+                    result = future.result()
+                    # Serialize using MeltquenchResult to handle ASE Atoms objects
+                    serialized_result = MeltquenchResult(**result).model_dump()
+                    return {"state": "complete", "result": serialized_result}
+                except Exception as e:
+                    logger.exception("Job failed with exception")
+                    return {"state": "error", "error": str(e)}
 
         # Job is running in background
         return {"state": "running"}

amorphouspy_api/src/amorphouspy_api/database.py

@@ -252,6 +252,9 @@ def _task_to_dict(self, task: Task) -> dict[str, Any]:
         if task.error_message:
             task_dict["error"] = task.error_message
 
+        if task.request_data:
+            task_dict["request_data"] = task.request_data
+
         return task_dict
 
     def _update_task_from_dict(self, task: Task, task_data: dict[str, Any]) -> None:

amorphouspy_api/src/amorphouspy_api/jobs.py

@@ -20,7 +20,7 @@
 from typing import TYPE_CHECKING, Any
 
 if TYPE_CHECKING:
-    from executorlib.executor.single import TestClusterExecutor
+    from executorlib.api import TestClusterExecutor
 
 logger = logging.getLogger(__name__)
 
@@ -40,7 +40,7 @@ def get_executor_class() -> type:
     else:
         # Use TestClusterExecutor for local - it supports wait=False
         # (SingleNodeExecutor does not support wait=False)
-        from executorlib.executor.single import TestClusterExecutor
+        from executorlib.api import TestClusterExecutor
 
         return TestClusterExecutor
 
@@ -105,9 +105,4 @@ def get_executor(cache_directory: Path) -> "TestClusterExecutor":
         cache_directory,
     )
 
-    executor = executor_class(cache_directory=cache_directory, **executor_config)
-
-    # Enter context manager
-    executor.__enter__()
-
-    return executor
+    return executor_class(cache_directory=cache_directory, **executor_config)

amorphouspy_api/src/tests/test_meltquench.py

@@ -21,10 +21,14 @@
     def __init__(self, result: dict[str, Any]) -> None:
         """Initialize mock future with result."""
         self._result = result
+        self._time = time.time()
 
     def done(self) -> bool:
         """Return True to indicate job is complete."""
-        return True
+        if time.time() - self._time > 5:
+            return True
+        else:
+            return False
 
     def cancelled(self) -> bool:
         """Return False to indicate job was not cancelled."""
@@ -154,7 +158,16 @@
         task_id,
         {
             "state": "running",
-            "request_data": {"components": ["SiO2"], "values": [100.0], "unit": "wt"},
+            "request_data": {
+                "components": ["SiO2"],
+                "values": [100.0],
+                "unit": "wt",
+                "n_atoms": 3,
+                "potential_type": "test",
+                "heating_rate": 1e12,
+                "cooling_rate": 1e12,
+                "n_print": 100,
+            },
             "request_hash": "test-hash-running",
         },
     )