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Add unit test for get_thermo

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Richard Berger 2020-11-23 13:35:17 -05:00
parent 3ddc1e680c
commit 2ce10cc435
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1 changed files with 45 additions and 1 deletions
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46
unittest/python/python-commands.py
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@ -217,12 +217,56 @@ create_atoms 1 single &
types = [1, 1]
self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2)
nlocal = self.lmp.extract_global("nlocal")
self.lmp.command("variable a atom x*x+y*y+z*z")
a = self.lmp.extract_variable("a", "all", LMP_VAR_ATOM)
self.assertEqual(a[0], x[0]*x[0]+x[1]*x[1]+x[2]*x[2])
self.assertEqual(a[1], x[3]*x[3]+x[4]*x[4]+x[5]*x[5])
def test_get_thermo(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.lmp.create_atoms(2, id=None, type=types, x=x)
state = {
"step": 0,
"elapsed" : 0.0,
"elaplong": 0,
"dt" : 0.005,
"time" : 0.0,
"atoms" : 2.0,
"temp" : 0,
"press" : 0,
"pe" : 0.0,
"ke" : 0.0,
"etotal" : 0.0,
"enthalpy" : 0.0,
"vol" : 8.0,
"lx" : 2.0,
"ly" : 2.0,
"lz" : 2.0,
"xlo" : 0,
"xhi" : 2.0,
"ylo" : 0,
"yhi" : 2.0,
"zlo" : 0,
"zhi" : 2.0
}
for key, value in state.items():
result = self.lmp.get_thermo(key)
self.assertEqual(value, result, key)
##############################
if __name__ == "__main__":
unittest.main()