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add unit test for checking properties parsed from info command output

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Axel Kohlmeyer
2021-09-09 21:13:09 -04:00
parent 4eeb90d135
commit 7b1e951916
1 changed files with 36 additions and 0 deletions
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unittest/python/python-pylammps.py
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@ -84,5 +84,41 @@ class PythonPyLammps(unittest.TestCase):
self.assertEqual(len(self.pylmp.last_run.thermo.TotEng), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.Press), 2)
def test_info_queries(self):
self.pylmp.lattice("fcc", 0.8442),
self.pylmp.region("box block", 0, 4, 0, 4, 0, 4)
self.pylmp.create_box(1, "box")
self.pylmp.variable("a equal 10.0")
self.pylmp.variable("b string value")
self.assertEqual(self.pylmp.variables['a'].value, 10.0)
self.assertEqual(self.pylmp.variables['b'].value, 'value')
self.assertEqual(len(self.pylmp.variables),2)
self.assertEqual(self.pylmp.system.units,'lj')
self.assertEqual(self.pylmp.system.atom_style,'atomic')
self.assertEqual(self.pylmp.system.ntypes,1)
self.assertEqual(self.pylmp.system.natoms,0)
self.assertEqual(self.pylmp.communication.comm_style,'brick')
self.assertEqual(self.pylmp.communication.comm_layout,'uniform')
self.assertEqual(self.pylmp.communication.nprocs,1)
self.assertEqual(len(self.pylmp.computes),3)
self.assertEqual(self.pylmp.computes[0]['name'], 'thermo_temp')
self.assertEqual(self.pylmp.computes[0]['style'], 'temp')
self.assertEqual(self.pylmp.computes[0]['group'], 'all')
self.assertEqual(self.pylmp.computes[1]['name'], 'thermo_press')
self.assertEqual(self.pylmp.computes[1]['style'], 'pressure')
self.assertEqual(self.pylmp.computes[1]['group'], 'all')
self.assertEqual(self.pylmp.computes[2]['name'], 'thermo_pe')
self.assertEqual(self.pylmp.computes[2]['style'], 'pe')
self.assertEqual(self.pylmp.computes[2]['group'], 'all')
self.assertEqual(len(self.pylmp.dumps),0)
self.pylmp.fix('one','all','nve')
self.assertEqual(len(self.pylmp.fixes),1)
self.assertEqual(self.pylmp.fixes[0]['name'], 'one')
self.assertEqual(self.pylmp.fixes[0]['style'], 'nve')
self.assertEqual(self.pylmp.fixes[0]['group'], 'all')
self.pylmp.group('none','empty')
self.assertEqual(len(self.pylmp.groups),2)
if __name__ == "__main__":
unittest.main()