Update kirkwood_buff_integrals.py

zincware · Nov 8, 2024 · 6a1cc53 · 6a1cc53
1 parent 21733fa
commit 6a1cc53
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/mdsuite/calculators/kirkwood_buff_integrals.py b/mdsuite/calculators/kirkwood_buff_integrals.py
@@ -29,7 +29,7 @@
 from dataclasses import dataclass
 
 import numpy as np
-from scipy.integrate import cumtrapz
+from scipy.integrate import cumulative_trapezoid
 
 from mdsuite.calculators.calculator import Calculator, call
 from mdsuite.database.scheme import Computation
@@ -174,7 +174,7 @@ def _calculate_kb_integral(self, radii_data: np.ndarray, rdf_data: np.ndarray):
             order=self.args.savgol_order,
             window_length=self.args.savgol_window_length,
         )
-        integral_data = cumtrapz(
+        integral_data = cumulative_trapezoid(
             y=(filtered_data[1:] - 1) * (radii_data[1:]) ** 2, x=radii_data[1:]
         )