diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py index d5aa0a9d10..2d961d630c 100644 --- a/unittest/python/python-numpy.py +++ b/unittest/python/python-numpy.py @@ -1,5 +1,5 @@ import sys,os,unittest -from lammps import lammps, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, LMP_SIZE_ROWS +from lammps import lammps, LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, LMP_TYPE_VECTOR, LMP_TYPE_SCALAR class PythonNumpy(unittest.TestCase): def setUp(self): @@ -25,5 +25,18 @@ class PythonNumpy(unittest.TestCase): self.assertEqual(values[1], 2.0) self.assertEqual(values[2], 2.5) + def testExtractComputePerAtom(self): + 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("compute ke all ke/atom") + natoms = int(self.lmp.get_natoms()) + self.assertEqual(natoms,2) + values = self.lmp.numpy.extract_compute("ke", LMP_STYLE_ATOM, LMP_TYPE_VECTOR) + self.assertEqual(len(values), 2) + self.assertEqual(values[0], 0.0) + self.assertEqual(values[1], 0.0) + if __name__ == "__main__": unittest.main()