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Merge pull request #1120 from resnant/master
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Fix "TypeError" in case of input element is not in scattering length table
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@shyuep
shyuep committed Apr 22, 2018
2 parents a6e8579 + 587d102 commit 0ee1842
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2 changes: 1 addition & 1 deletion pymatgen/analysis/diffraction/neutron_scattering_length.json
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@@ -1 +1 @@
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11 changes: 9 additions & 2 deletions pymatgen/analysis/diffraction/tests/test_neutron.py
View file
Expand Up @@ -5,6 +5,8 @@
from __future__ import division, unicode_literals
import unittest
from pymatgen.analysis.diffraction.neutron import NDCalculator
from pymatgen.core.structure import Structure
from pymatgen.core.lattice import Lattice
from pymatgen.util.testing import PymatgenTest
import matplotlib as mpl
mpl.use("pdf")
Expand All @@ -31,11 +33,9 @@ def test_get_pattern(self):
nd = c.get_pattern(s, two_theta_range=(0, 90))
# Check the first two peaks
self.assertAlmostEqual(nd.x[0], 21.107738329639844)
# self.assertAlmostEqual(nd.y[0], 36.483184003748946)
self.assertEqual(nd.hkls[0], {(1, 0, 0): 6})
self.assertAlmostEqual(nd.d_hkls[0], 4.2089999999999996)
self.assertAlmostEqual(nd.x[1], 30.024695921112777)
# self.assertAlmostEqual(nd.y[1], 100)
self.assertEqual(nd.hkls[1], {(1, 1, 0): 12})
self.assertAlmostEqual(nd.d_hkls[1], 2.976212442014178)

Expand All @@ -58,6 +58,13 @@ def test_get_pattern(self):
self.assertAlmostEqual(nd.y[2], 42.62382267)
self.assertAlmostEqual(len(list(nd.hkls[0].keys())[0]), 4)

# Test an exception in case of the input element is
# not in scattering length table.
# This curium structure is just for test, not the actual structure.
something = Structure(Lattice.cubic(a=1), ["Cm"], [[0, 0, 0]])
with self.assertRaises(ValueError):
nd = c.get_pattern(something, two_theta_range=(0, 90))

# Test with Debye-Waller factor
s = self.get_structure("Graphite")
c = NDCalculator(wavelength=1.54184, debye_waller_factors={'C': 1})
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