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Ay cleanings #79

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Merged
sbillinge merged 2 commits into from
Nov 26, 2025
Merged

Ay cleanings #79

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48d7200
fix: only found one thing not included in ay cleanings
sbillinge Nov 26, 2025
85298af
news
sbillinge Nov 26, 2025
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23 changes: 23 additions & 0 deletions news/ay-cleanings.rst
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Original file line number Diff line number Diff line change
@@ -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>
2 changes: 1 addition & 1 deletion tests/test_overlapcalculator.py
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Expand Up @@ -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)
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