Expose NotEnoughSamplesError (#87)

SimonBoothroyd · Nov 4, 2023 · 78092dd · 78092dd
1 parent 732f2f0
commit 78092dd
Showing 1 changed file with 6 additions and 1 deletion.
diff --git a/smee/mm/__init__.py b/smee/mm/__init__.py
@@ -2,7 +2,11 @@
 
 from smee.mm._config import GenerateCoordsConfig, MinimizationConfig, SimulationConfig
 from smee.mm._mm import generate_system_coords, simulate
-from smee.mm._ops import compute_ensemble_averages, reweight_ensemble_averages
+from smee.mm._ops import (
+    NotEnoughSamplesError,
+    compute_ensemble_averages,
+    reweight_ensemble_averages,
+)
 from smee.mm._reporters import TensorReporter, unpack_frames
 
 __all__ = [
@@ -12,6 +16,7 @@
     "simulate",
     "GenerateCoordsConfig",
     "MinimizationConfig",
+    "NotEnoughSamplesError",
     "SimulationConfig",
     "TensorReporter",
     "unpack_frames",