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Merge pull request #1256 from chrisjonesBSU/main
Fix sidemax test in `test_packing.py` by using a more reasonable length
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mbuild/tests/test_packing.py

Lines changed: 11 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -575,34 +575,33 @@ def test_sidemax(self):
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ch4 = Methane()
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# With default sidemax
578-
box_of_methane = mb.fill_box(ch4, box=[1000, 1000, 1000], n_compounds=500)
579-
sphere_of_methane = mb.fill_sphere(
580-
ch4, sphere=[1000, 1000, 1000, 1000], n_compounds=500
578+
box_of_methane = mb.fill_box(
579+
ch4, box=[20, 20, 20], n_compounds=500, sidemax=10.0
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)
582-
assert all(
583-
np.asarray(box_of_methane.get_boundingbox().lengths) < [110, 110, 110]
581+
sphere_of_methane = mb.fill_sphere(
582+
ch4, sphere=[20, 20, 20, 20], n_compounds=500, sidemax=10.0
584583
)
584+
assert all(np.asarray(box_of_methane.get_boundingbox().lengths) < [11, 11, 11])
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assert all(
586-
np.asarray(sphere_of_methane.get_boundingbox().lengths) < [210, 210, 210]
586+
np.asarray(sphere_of_methane.get_boundingbox().lengths) < [21, 21, 21]
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)
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589589
# With adjusted sidemax
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big_box_of_methane = mb.fill_box(
591-
ch4, box=[1000, 1000, 1000], n_compounds=500, sidemax=1000.0
591+
ch4, box=[120, 120, 120], n_compounds=500, sidemax=20.0
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)
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big_sphere_of_methane = mb.fill_sphere(
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ch4,
595-
sphere=[1000, 1000, 1000, 1000],
595+
sphere=[120, 120, 120, 120],
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n_compounds=500,
597-
sidemax=2000.0,
597+
sidemax=20.0,
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)
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assert all(
601-
np.asarray(big_box_of_methane.get_boundingbox().lengths) > [900, 900, 900]
601+
np.asarray(big_box_of_methane.get_boundingbox().lengths) > [10, 10, 10]
602602
)
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assert all(
604-
np.asarray(big_sphere_of_methane.get_boundingbox().lengths)
605-
> [1800, 1800, 1800]
604+
np.asarray(big_sphere_of_methane.get_boundingbox().lengths) > [14, 14, 14]
606605
)
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608607
def test_box_edge(self, h2o, methane):

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