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Add python test for extract_compute of peratom vector

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Richard Berger 2020-08-28 13:53:36 -04:00
parent 9c84fe8830
commit 167f12a4a4
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GPG Key ID: A9E83994E0BA0CAB
1 changed files with 14 additions and 1 deletions
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15
unittest/python/python-numpy.py
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@ -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()