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fix several issues when using extract_global() from python exposed by tests

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Axel Kohlmeyer
2021-03-25 11:23:28 -04:00
committed by Richard Berger
parent b8f02d759a
commit a193d9d429
3 changed files with 20 additions and 5 deletions
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13
unittest/python/python-commands.py
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@ -259,9 +259,13 @@ create_atoms 1 single &
result = self.lmp.get_thermo(key)
self.assertEqual(value, result, key)
def test_extract_global_double(self):
def test_extract_global(self):
self.lmp.command("region box block -1 1 -2 2 -3 3")
self.lmp.command("create_box 1 box")
self.assertEqual(self.lmp.extract_global("units"), "lj")
self.assertEqual(self.lmp.extract_global("ntimestep"), 0)
self.assertEqual(self.lmp.extract_global("dt"), 0.005)
self.assertEqual(self.lmp.extract_global("boxxlo"), -1.0)
self.assertEqual(self.lmp.extract_global("boxxhi"), 1.0)
self.assertEqual(self.lmp.extract_global("boxylo"), -2.0)
@ -273,7 +277,9 @@ create_atoms 1 single &
self.assertEqual(self.lmp.extract_global("sublo"), [-1.0, -2.0, -3.0])
self.assertEqual(self.lmp.extract_global("subhi"), [1.0, 2.0, 3.0])
self.assertEqual(self.lmp.extract_global("periodicity"), [1,1,1])
# only valid for triclinic box
self.assertEqual(self.lmp.extract_global("triclinic"), 0)
self.assertEqual(self.lmp.extract_global("sublo_lambda"), None)
self.assertEqual(self.lmp.extract_global("subhi_lambda"), None)
self.assertEqual(self.lmp.extract_global("respa_levels"), None)
self.assertEqual(self.lmp.extract_global("respa_dt"), None)
@ -284,7 +290,10 @@ create_atoms 1 single &
self.assertEqual(self.lmp.extract_global("ntimestep"), 1)
self.assertEqual(self.lmp.extract_global("respa_levels"), 3)
self.assertEqual(self.lmp.extract_global("respa_dt"), [0.0005, 0.0025, 0.005])
# checks only for triclinic boxes
self.lmp.command("change_box all triclinic")
self.assertEqual(self.lmp.extract_global("triclinic"), 1)
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])