Merge pull request #79 from sbillinge/ay-cleanings

Ay cleanings

Author: sbillinge

news/ay-cleanings.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* No news added: one small typo fix
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

tests/test_overlapcalculator.py

@@ -202,7 +202,7 @@ def test_gradients(self):
         tso0 = olc.totalsquareoverlap
         dx = 1e-8
         rutile2 = loadDiffPyStructure("rutile.cif")
-        rutile2[2].xyz_cartn += [dx, 0.0, 0.0]
+        rutile2[2].xyz_cartn[0] += dx
         olc.eval(rutile2)
         g2nx = (olc.totalsquareoverlap - tso0) / dx
         self.assertAlmostEqual(g2[0], g2nx, 6)