Fixes deprecation warning and updated CHANGELOG

MDAnalysis · Dec 12, 2024 · 407bd9e · 407bd9e
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commit 407bd9e
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diff --git a/package/CHANGELOG b/package/CHANGELOG
@@ -14,11 +14,12 @@ The rules for this file:
 
 
 -------------------------------------------------------------------------------
-??/??/?? IAlibay, ChiahsinChu, RMeli
+??/??/?? IAlibay, ChiahsinChu, RMeli, tanishy7777
 
  * 2.9.0
 
 Fixes
+ * Fixes deprecation warning Array to scalar convertion. Replaced atan2() with np.arctan2() 
 
 Enhancements
  * Add check and warning for empty (all zero) coordinates in RDKit converter (PR #4824)

diff --git a/package/MDAnalysis/analysis/nuclinfo.py b/package/MDAnalysis/analysis/nuclinfo.py
@@ -299,7 +299,7 @@ def phase_cp(universe, seg, i):
          + (r3_d * cos(4 * pi * 2.0 / 5.0)) + (r4_d * cos(4 * pi * 3.0 / 5.0))
          + (r5_d * cos(4 * pi * 4.0 / 5.0))) * sqrt(2.0 / 5.0)
 
-    phase_ang = (atan2(D, C) + (pi / 2.)) * 180. / pi
+    phase_ang = (np.arctan2(D, C) + (pi / 2.)) * 180. / pi
     return phase_ang % 360