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Add tests for neighbor list API

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This commit is contained in:
Richard Berger
2020-10-05 17:34:08 -04:00
parent 02b10380bc
commit 22cca93603
3 changed files with 87 additions and 1 deletions
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43
unittest/python/python-commands.py
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@ -85,6 +85,49 @@ create_atoms 1 single &
natoms = self.lmp.get_natoms()
self.assertEqual(natoms,2)
def testNeighborList(self):
self.lmp.command("units lj")
self.lmp.command("atom_style atomic")
self.lmp.command("atom_modify map array")
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")
x = [
1.0, 1.0, 1.0,
1.0, 1.0, 1.5
]
types = [1, 1]
self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2)
nlocal = self.lmp.extract_global("nlocal")
self.assertEqual(nlocal, 2)
self.lmp.command("mass 1 1.0")
self.lmp.command("velocity all create 3.0 87287")
self.lmp.command("pair_style lj/cut 2.5")
self.lmp.command("pair_coeff 1 1 1.0 1.0 2.5")
self.lmp.command("neighbor 0.1 bin")
self.lmp.command("neigh_modify every 20 delay 0 check no")
self.lmp.command("run 0")
self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"), 0)
nlist = self.lmp.get_neighlist(0)
self.assertEqual(len(nlist), 2)
atom_i, numneigh_i, neighbors_i = nlist[0]
atom_j, numneigh_j, _ = nlist[1]
self.assertEqual(atom_i, 0)
self.assertEqual(atom_j, 1)
self.assertEqual(numneigh_i, 1)
self.assertEqual(numneigh_j, 0)
self.assertEqual(1, neighbors_i[0])
##############################
if __name__ == "__main__":
unittest.main()

43
unittest/python/python-numpy.py
View File

@ -135,5 +135,48 @@ class PythonNumpy(unittest.TestCase):
self.assertTrue((x[1] == (1.0, 1.0, 1.5)).all())
self.assertEqual(len(v), 2)
def testNeighborList(self):
self.lmp.command("units lj")
self.lmp.command("atom_style atomic")
self.lmp.command("atom_modify map array")
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")
x = [
1.0, 1.0, 1.0,
1.0, 1.0, 1.5
]
types = [1, 1]
self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2)
nlocal = self.lmp.extract_global("nlocal")
self.assertEqual(nlocal, 2)
self.lmp.command("mass 1 1.0")
self.lmp.command("velocity all create 3.0 87287")
self.lmp.command("pair_style lj/cut 2.5")
self.lmp.command("pair_coeff 1 1 1.0 1.0 2.5")
self.lmp.command("neighbor 0.1 bin")
self.lmp.command("neigh_modify every 20 delay 0 check no")
self.lmp.command("run 0")
self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"), 0)
nlist = self.lmp.numpy.get_neighlist(0)
self.assertEqual(len(nlist), 2)
atom_i, neighbors_i = nlist[0]
atom_j, neighbors_j = nlist[1]
self.assertEqual(atom_i, 0)
self.assertEqual(atom_j, 1)
self.assertEqual(len(neighbors_i), 1)
self.assertEqual(len(neighbors_j), 0)
self.assertIn(1, neighbors_i)
self.assertNotIn(0, neighbors_j)
if __name__ == "__main__":
unittest.main()