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update unit tests

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This commit is contained in:
Axel Kohlmeyer
2021-07-21 00:47:10 -04:00
parent 9615867600
commit f6e9c30818
2 changed files with 19 additions and 5 deletions
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9
unittest/python/python-fix-external.py
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@ -75,7 +75,8 @@ class PythonExternal(unittest.TestCase):
velocity all set 0.1 0.0 -0.1
fix 1 all nve
fix ext all external pf/array 1
thermo_style custom step temp pe ke
fix_modify ext energy yes virial yes
thermo_style custom step temp pe ke press
thermo 5
"""
lmp.commands_string(basic_system)
@ -86,10 +87,12 @@ class PythonExternal(unittest.TestCase):
force[i][1] = 0.0
force[i][2] = 0.0
lmp.fix_external_set_energy_global("ext", 0.5)
lmp.fix_external_set_virial_global("ext",[0.5, 0.5, 0.5, 0.0, 0.0, 0.0])
lmp.command("run 5 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),4.0/525.0,14)
self.assertAlmostEqual(lmp.get_thermo("pe"),1.0/16.0,14)
self.assertAlmostEqual(lmp.get_thermo("press"),0.06916666666666667,14)
force = lmp.fix_external_get_force("ext");
nlocal = lmp.extract_setting("nlocal");
@ -98,9 +101,11 @@ class PythonExternal(unittest.TestCase):
force[i][1] = 6.0
force[i][2] = 6.0
lmp.fix_external_set_energy_global("ext", 1.0)
lmp.fix_external_set_virial_global("ext",[1.0, 1.0, 1.0, 0.0, 0.0, 0.0])
lmp.command("run 5 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
self.assertAlmostEqual(lmp.get_thermo("pe"),1.0/8.0,14)
self.assertAlmostEqual(lmp.get_thermo("press"),0.15416666666666667,14)
##############################
if __name__ == "__main__":