chore: move magic number (#119)

* chore: move magic number

* feat: bump version to 0.1.2

* chore: update changelog

* fix: bug in Water RDF

Not certain why this was not previously failing.

Author: lwalew

CHANGELOG.md

@@ -1,5 +1,9 @@
 # Changelog
 
+## Release 0.1.2
+
+- Minor updates to improve code readability.
+
 ## Release 0.1.1
 
 - Fixing bug in the Reactivity UI page with the incorrect data being displayed in

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "mlipaudit"
-version = "0.1.1"
+version = "0.1.2"
 description = "Library and CLI tool for benchmarking ML Interatomic Potentials"
 readme = "README.md"
 authors = [

src/mlipaudit/benchmarks/water_radial_distribution/water_radial_distribution.py

@@ -238,7 +238,9 @@ def analyze(self) -> WaterRadialDistributionResult:
             / ((SOLVENT_PEAK_RANGE[0] + SOLVENT_PEAK_RANGE[1]) / 2)
         )
 
-        rmse_score = compute_metric_score(np.array([rmse]), RMSE_SCORE_THRESHOLD, ALPHA)
+        rmse_score = compute_metric_score(
+            np.array([rmse]), RMSE_SCORE_THRESHOLD, ALPHA
+        ).item()
         score = (peak_deviation_score + rmse_score) / 2
 
         return WaterRadialDistributionResult(

src/mlipaudit/utils/stability.py

@@ -17,6 +17,7 @@
 from scipy.spatial.distance import pdist, squareform
 
 HYDROGEN_BOND_CUTOFF_ANGSTROM = 2.5
+TEMPERATURE_THRESHOLD = 10_000.0
 
 
 def is_frame_stable(
@@ -91,7 +92,7 @@ def find_explosion_frame(simulation_state: SimulationState, temperature: float)
         raise ValueError("Simulation state does not contain temperature information.")
 
     temperatures = simulation_state.temperature
-    threshold = temperature + 10_000.0
+    threshold = temperature + TEMPERATURE_THRESHOLD
 
     exceed_indices = jnp.nonzero(temperatures > threshold)[0]
     if exceed_indices.shape[0] > 0: