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add find method to neighbor list wrapper classes

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This commit is contained in:
Axel Kohlmeyer
2021-04-02 21:40:45 -04:00
parent 7e70def4cc
commit 85a5698c1b
3 changed files with 47 additions and 2 deletions
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13
unittest/python/python-commands.py
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@ -122,9 +122,9 @@ create_atoms 1 single &
run 0 post no""")
idx = self.lmp.find_pair_neighlist("lj/cut")
self.assertEqual(0, 0)
self.assertNotEqual(idx, -1)
self.assertEqual(self.lmp.find_pair_neighlist("morse"), -1)
nlist = self.lmp.get_neighlist(0)
nlist = self.lmp.get_neighlist(idx)
self.assertEqual(len(nlist), 2)
atom_i, numneigh_i, neighbors_i = nlist[0]
atom_j, numneigh_j, _ = nlist[1]
@ -167,6 +167,15 @@ create_atoms 1 single &
self.assertEqual(idx,i)
self.assertEqual(num,nlocal-1-i)
# look up neighbor list by atom index
num, neighs = nlist.find(2)
self.assertEqual(num,4)
self.assertIsNotNone(neighs,None)
# this one will fail
num, neighs = nlist.find(10)
self.assertEqual(num,-1)
self.assertIsNone(neighs,None)
@unittest.skipIf(not has_manybody,"Full neighbor list test for manybody potential")
def testNeighborListFull(self):
self.lmp.commands_string("""