diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py index 010255a81e..7cbae8e48d 100644 --- a/unittest/python/python-numpy.py +++ b/unittest/python/python-numpy.py @@ -93,17 +93,39 @@ class PythonNumpy(unittest.TestCase): # TODO pass - def testExtractComputeLocalScalar(self): - # TODO - pass - def testExtractComputeLocalVector(self): - # TODO - pass + self.lmp.command("region box block 0 2 0 2 0 2") + 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): - # TODO - pass + self.lmp.command("region box block 0 2 0 2 0 2") + 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): self.lmp.command("units lj")