diff --git a/src/pymatgen/analysis/local_env.py b/src/pymatgen/analysis/local_env.py index ab077294b6e..66f9ea9f222 100644 --- a/src/pymatgen/analysis/local_env.py +++ b/src/pymatgen/analysis/local_env.py @@ -4095,12 +4095,12 @@ def _quadrant_integral(dist_bins, idx): areaquarter = 0.25 * math.pi * radius**2 - area1 = areaquarter - 0.5 * (radius**2 * math.acos( - 1 - x1 / radius) - (radius - x1) * math.sqrt( - 2 * radius * x1 - x1**2)) - area2 = areaquarter - 0.5 * (radius**2 * math.acos( - 1 - x2 / radius) - (radius - x2) * math.sqrt( - 2 * radius * x2 - x2**2)) + area1 = areaquarter - 0.5 * ( + radius**2 * math.acos(1 - x1 / radius) - (radius - x1) * math.sqrt(2 * radius * x1 - x1**2) + ) + area2 = areaquarter - 0.5 * ( + radius**2 * math.acos(1 - x2 / radius) - (radius - x2) * math.sqrt(2 * radius * x2 - x2**2) + ) return (area2 - area1) / areaquarter diff --git a/tests/analysis/test_local_env.py b/tests/analysis/test_local_env.py index 4a1f9679a8c..92c31b85e55 100644 --- a/tests/analysis/test_local_env.py +++ b/tests/analysis/test_local_env.py @@ -444,10 +444,8 @@ def test_all_nn_classes(self): assert voronoi_nn.get_cn(self.cscl, 0) == 8 assert voronoi_nn.get_cn(self.lifepo4, 0) == 6 - assert CrystalNN._quadrant_integral([1,0.36], 0) == approx( - 0.7551954297486029) - assert CrystalNN._quadrant_integral([1,0.36,0], 1) == approx( - 1 - 0.7551954297486029) + assert CrystalNN._quadrant_integral([1, 0.36], 0) == approx(0.7551954297486029) + assert CrystalNN._quadrant_integral([1, 0.36, 0], 1) == approx(1 - 0.7551954297486029) crystal_nn = CrystalNN() assert crystal_nn.get_cn(self.diamond, 0) == 4 assert crystal_nn.get_cn(self.nacl, 0) == 6