diff --git a/mdsuite/calculators/coordination_number_calculation.py b/mdsuite/calculators/coordination_number_calculation.py index cce27286..bd1ca787 100644 --- a/mdsuite/calculators/coordination_number_calculation.py +++ b/mdsuite/calculators/coordination_number_calculation.py @@ -74,7 +74,9 @@ def _integrate_rdf(radii_data: np.array, rdf_data: np.array, density: float) -> integral_data : np.array Cumulative integral of the RDF scaled by the radius and denisty. """ - integral_data = cumulative_trapezoid(y=radii_data[1:] ** 2 * rdf_data[1:], x=radii_data[1:]) + integral_data = cumulative_trapezoid( + y=radii_data[1:] ** 2 * rdf_data[1:], x=radii_data[1:] + ) return 4 * np.pi * density * integral_data