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fix: use np.trapezoid for forward-compat with NumPy 2.0+ (#1) #4

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fix: use np.trapezoid for forward-compat with NumPy 2.0+ (#1) #4

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6 changes: 5 additions & 1 deletion analysis/scripts/analyze_hydration.py
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Original file line number Diff line number Diff line change
Expand Up @@ -39,6 +39,10 @@
import MDAnalysis as mda
from MDAnalysis.analysis import rdf as mda_rdf

# np.trapz was deprecated in NumPy 2.0 in favour of np.trapezoid; fall
# back to the old name for environments still on NumPy 1.x.
_trapezoid = getattr(np, "trapezoid", np.trapz)


# ---------------------------------------------------------------------
# Configuration (edit atom-type names to match your Moltemplate output)
Expand Down Expand Up @@ -144,7 +148,7 @@ def coordination_number(

mask = r <= r_cut
integrand = g[mask] * r[mask] ** 2
n_coord = 4.0 * np.pi * rho_b * np.trapz(integrand, r[mask])
n_coord = 4.0 * np.pi * rho_b * _trapezoid(integrand, r[mask])
return float(r_cut), float(n_coord)


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