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add unit test for extracting local vector and array via numpy

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This commit is contained in:
Axel Kohlmeyer
2022-06-20 18:48:50 -04:00
parent 78129f9078
commit 033af0c507
1 changed files with 30 additions and 8 deletions
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38
unittest/python/python-numpy.py
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@ -93,17 +93,39 @@ class PythonNumpy(unittest.TestCase):
# TODO # TODO
pass pass
def testExtractComputeLocalScalar(self):
# TODO
pass
def testExtractComputeLocalVector(self): def testExtractComputeLocalVector(self):
# TODO self.lmp.command("region box block 0 2 0 2 0 2")
pass self.lmp.command("create_box 1 box")
self.lmp.command("create_atoms 1 single 1.0 1.0 1.0")
self.lmp.command("create_atoms 1 single 1.0 1.0 1.5")
self.lmp.command("mass 1 1.0")
self.lmp.command("pair_style lj/cut 1.9")
self.lmp.command("pair_coeff 1 1 1.0 1.0")
self.lmp.command("compute r0 all pair/local dist")
self.lmp.command("run 0 post no")
values = self.lmp.numpy.extract_compute("r0", LMP_STYLE_LOCAL, LMP_TYPE_VECTOR)
self.assertEqual(values.ndim, 1)
self.assertEqual(values.size, 2)
self.assertEqual(values[0], 0.5)
self.assertEqual(values[1], 1.5)
def testExtractComputeLocalArray(self): def testExtractComputeLocalArray(self):
# TODO self.lmp.command("region box block 0 2 0 2 0 2")
pass self.lmp.command("create_box 1 box")
self.lmp.command("create_atoms 1 single 1.0 1.0 1.0")
self.lmp.command("create_atoms 1 single 1.0 1.0 1.5")
self.lmp.command("mass 1 1.0")
self.lmp.command("pair_style lj/cut 1.9")
self.lmp.command("pair_coeff 1 1 1.0 1.0")
self.lmp.command("compute r0 all pair/local dist dx dy dz")
self.lmp.command("run 0 post no")
values = self.lmp.numpy.extract_compute("r0", LMP_STYLE_LOCAL, LMP_TYPE_ARRAY)
self.assertEqual(values.ndim, 2)
self.assertEqual(values.size, 8)
self.assertEqual(values[0,0], 0.5)
self.assertEqual(values[0,3], -0.5)
self.assertEqual(values[1,0], 1.5)
self.assertEqual(values[1,3], 1.5)
def testExtractAtomDeprecated(self): def testExtractAtomDeprecated(self):
self.lmp.command("units lj") self.lmp.command("units lj")