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add some tests for new features

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This commit is contained in:
Axel Kohlmeyer
2024-06-15 08:23:59 -04:00
parent ee0dd80cbe
commit d2ea3b1ac5
1 changed files with 38 additions and 0 deletions
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38
unittest/python/python-commands.py
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@ -580,6 +580,37 @@ create_atoms 1 single &
"Press" : 0.0} "Press" : 0.0}
self.assertDictEqual(self.lmp.last_thermo(), ref) self.assertDictEqual(self.lmp.last_thermo(), ref)
def test_extract_setting(self):
self.assertEqual(self.lmp.extract_setting("dimension"), 3)
self.assertEqual(self.lmp.extract_setting("box_exist"), 0)
self.assertEqual(self.lmp.extract_setting("kokkos_active"), 0)
self.assertEqual(self.lmp.extract_setting("kokkos_nthreads"), 0)
self.assertEqual(self.lmp.extract_setting("kokkos_ngpus"), 0)
self.lmp.command("region box block -1 1 -2 2 -3 3")
self.lmp.command("create_box 1 box")
self.lmp.command("special_bonds lj 0.0 0.5 0.8 coul 0.1 0.5 1.0")
self.assertEqual(self.lmp.extract_setting("newton_bond"), 1)
self.assertEqual(self.lmp.extract_setting("newton_pair"), 1)
self.assertEqual(self.lmp.extract_setting("triclinic"), 0)
self.assertEqual(self.lmp.extract_setting("universe_rank"), 0)
self.assertEqual(self.lmp.extract_setting("universe_size"), 1)
self.assertEqual(self.lmp.extract_setting("world_rank"), 0)
self.assertEqual(self.lmp.extract_setting("world_size"), 1)
self.assertEqual(self.lmp.extract_setting("triclinic"), 0)
self.assertEqual(self.lmp.extract_setting("comm_style"), 0)
self.assertEqual(self.lmp.extract_setting("comm_layout"), 0)
self.assertEqual(self.lmp.extract_setting("comm_mode"), 0)
self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 0)
self.lmp.command("comm_style tiled")
self.lmp.command("comm_modify vel yes")
self.lmp.command("mass 1 1.0")
self.lmp.command("run 0 post no")
self.lmp.command("balance 0.1 rcb")
self.assertEqual(self.lmp.extract_setting("comm_style"), 1)
self.assertEqual(self.lmp.extract_setting("comm_layout"), 2)
self.assertEqual(self.lmp.extract_setting("comm_mode"), 0)
self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 1)
def test_extract_global(self): def test_extract_global(self):
self.lmp.command("region box block -1 1 -2 2 -3 3") self.lmp.command("region box block -1 1 -2 2 -3 3")
self.lmp.command("create_box 1 box") self.lmp.command("create_box 1 box")
@ -628,6 +659,13 @@ create_atoms 1 single &
self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0]) self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0])
self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0]) self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0])
# processor grid
self.assertEqual(self.lmp.extract_global("proc_grid"), [1,1,1])
self.lmp.command("comm_style tiled")
self.lmp.command("run 0 post no")
self.lmp.command("balance 0.1 rcb")
self.assertEqual(self.lmp.extract_global("proc_grid"), None)
def test_create_atoms(self): def test_create_atoms(self):
self.lmp.command("boundary f p m") self.lmp.command("boundary f p m")
self.lmp.command("region box block 0 10 0 10 0 10") self.lmp.command("region box block 0 10 0 10 0 10")