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Add Python unit tests for extract_box and reset_box

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Richard Berger
2020-11-12 12:29:13 -05:00
parent b3181a1fa3
commit d5169a9dc2
1 changed files with 65 additions and 0 deletions
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65
unittest/python/python-commands.py
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@ -127,6 +127,71 @@ create_atoms 1 single &
self.assertEqual(1, neighbors_i[0])
def test_extract_box_non_periodic(self):
self.lmp.command("boundary f f f")
self.lmp.command("region box block 0 2 0 2 0 2")
self.lmp.command("create_box 1 box")
boxlo, boxhi, xy, yz, xz, periodicity, box_change = self.lmp.extract_box()
self.assertEqual(boxlo, [0.0, 0.0, 0.0])
self.assertEqual(boxhi, [2.0, 2.0, 2.0])
self.assertEqual(xy, 0.0)
self.assertEqual(yz, 0.0)
self.assertEqual(xz, 0.0)
self.assertEqual(periodicity, [0, 0, 0])
self.assertEqual(box_change, 0)
def test_extract_box_periodic(self):
self.lmp.command("boundary p p p")
self.lmp.command("region box block 0 2 0 2 0 2")
self.lmp.command("create_box 1 box")
boxlo, boxhi, xy, yz, xz, periodicity, box_change = self.lmp.extract_box()
self.assertEqual(boxlo, [0.0, 0.0, 0.0])
self.assertEqual(boxhi, [2.0, 2.0, 2.0])
self.assertEqual(xy, 0.0)
self.assertEqual(yz, 0.0)
self.assertEqual(xz, 0.0)
self.assertEqual(periodicity, [1, 1, 1])
self.assertEqual(box_change, 0)
def test_extract_box_triclinic(self):
self.lmp.command("boundary p p p")
self.lmp.command("region box block 0 2 0 2 0 2")
self.lmp.command("create_box 1 box")
self.lmp.command("change_box all triclinic")
self.lmp.command("change_box all xy final 0.1 yz final 0.2 xz final 0.3")
boxlo, boxhi, xy, yz, xz, periodicity, box_change = self.lmp.extract_box()
self.assertEqual(boxlo, [0.0, 0.0, 0.0])
self.assertEqual(boxhi, [2.0, 2.0, 2.0])
self.assertEqual(xy, 0.1)
self.assertEqual(yz, 0.2)
self.assertEqual(xz, 0.3)
self.assertEqual(periodicity, [1, 1, 1])
self.assertEqual(box_change, 0)
def test_reset_box(self):
self.lmp.command("boundary p p p")
self.lmp.command("region box block 0 2 0 2 0 2")
self.lmp.command("create_box 1 box")
self.lmp.command("change_box all triclinic")
self.lmp.command("change_box all xy final 0.1 yz final 0.2 xz final 0.3")
self.lmp.reset_box([0,0,0], [1,1,1], 0, 0, 0)
boxlo, boxhi, xy, yz, xz, periodicity, box_change = self.lmp.extract_box()
self.assertEqual(boxlo, [0.0, 0.0, 0.0])
self.assertEqual(boxhi, [1.0, 1.0, 1.0])
self.assertEqual(xy, 0)
self.assertEqual(yz, 0)
self.assertEqual(xz, 0)
self.assertEqual(periodicity, [1, 1, 1])
self.assertEqual(box_change, 0)
##############################
if __name__ == "__main__":