From ef3b01f3402cb92ec20902c7c469fdbde2e8b2e9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Oct 2022 18:14:08 -0400
Subject: [PATCH] add neighbor list access tests. now we can always test for a
 full list.

---
 unittest/python/python-commands.py | 69 ++++++++++++++++++++++++++++++
 unittest/python/python-numpy.py    | 68 +++++++++++++++++++++++++++++
 2 files changed, 137 insertions(+)

diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py
index cd77fa21a1..13be27f067 100644
--- a/unittest/python/python-commands.py
+++ b/unittest/python/python-commands.py
@@ -209,6 +209,75 @@ create_atoms 1 single &
             self.assertEqual(idx,i)
             self.assertEqual(num,nlocal-1)
 
+    def testNeighborListZeroHalf(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units real
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style zero 4.0
+        pair_coeff 1 1
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        self.assertEqual(self.lmp.find_pair_neighlist("zero"),0)
+        nlist = self.lmp.get_neighlist(0)
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, num, neighs = nlist.get(i)
+            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)
+
+    def testNeighborListZeroFull(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units metal
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style zero 4.0 full
+        pair_coeff * *
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        self.assertEqual(self.lmp.find_pair_neighlist("zero"),0)
+        nlist = self.lmp.get_neighlist(0)
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, num, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(num,nlocal-1)
+
     @unittest.skipIf(not has_manybody,"Hybrid neighbor list test for manybody potential")
     def testNeighborListHybrid(self):
         self.lmp.commands_string("""
diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py
index 7cbae8e48d..3306aba1cd 100644
--- a/unittest/python/python-numpy.py
+++ b/unittest/python/python-numpy.py
@@ -412,6 +412,74 @@ class PythonNumpy(unittest.TestCase):
             idx, neighs = nlist.get(i)
             self.assertEqual(neighs.size,nlocal-1-i)
 
+    def testNeighborListZeroHalf(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units real
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style zero 4.0
+        pair_coeff 1 1
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        self.assertEqual(self.lmp.find_pair_neighlist("zero"),0)
+        nlist = self.lmp.numpy.get_neighlist(0)
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(neighs.size,nlocal-1-i)
+
+        # look up neighbor list by atom index
+        neighs = nlist.find(2)
+        self.assertEqual(neighs.size,4)
+        self.assertIsNotNone(neighs,None)
+        # this one will fail
+        neighs = nlist.find(10)
+        self.assertIsNone(neighs,None)
+
+    def testNeighborListZeroFull(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units metal
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style zero 4.0 full
+        pair_coeff * *
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        self.assertEqual(self.lmp.find_pair_neighlist("zero"),0)
+        nlist = self.lmp.numpy.get_neighlist(0)
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(neighs.size,nlocal-1)
+
     def testNeighborListCompute(self):
         self.lmp.commands_string("""
         boundary f f f