111 lines
3.7 KiB
Python
111 lines
3.7 KiB
Python
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import sys,os,unittest
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from lammps import lammps
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has_mpi=False
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has_mpi4py=False
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has_exceptions=False
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try:
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from mpi4py import __version__ as mpi4py_version
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# tested to work with mpi4py versions 2 and 3
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has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
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except:
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pass
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try:
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if 'LAMMPS_MACHINE_NAME' in os.environ:
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machine = os.environ['LAMMPS_MACHINE_NAME']
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else:
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machine = ""
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lmp = lammps(name=machine)
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has_mpi = lmp.has_mpi_support
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has_exceptions = lmp.has_exceptions
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lmp.close()
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except:
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pass
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class PythonOpen(unittest.TestCase):
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def setUp(self):
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self.machine=None
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if 'LAMMPS_MACHINE_NAME' in os.environ:
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self.machine=os.environ['LAMMPS_MACHINE_NAME']
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def testNoArgs(self):
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"""Create LAMMPS instance without any arguments"""
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lmp=lammps(name=self.machine)
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self.assertIsNot(lmp.lmp,None)
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self.assertEqual(lmp.opened,1)
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self.assertEqual(has_mpi and has_mpi4py,lmp.has_mpi4py)
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self.assertEqual(has_mpi,lmp.has_mpi_support)
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lmp.close()
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self.assertIsNone(lmp.lmp,None)
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self.assertEqual(lmp.opened,0)
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def testWithArgs(self):
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"""Create LAMMPS instance with a few arguments"""
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lmp=lammps(name=self.machine,cmdargs=['-nocite','-sf','opt','-log','none'])
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self.assertIsNot(lmp.lmp,None)
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self.assertEqual(lmp.opened,1)
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def testError(self):
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"""Print warning message through LAMMPS Error class"""
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lmp=lammps(name=self.machine,cmdargs=['-nocite','-log','none','-screen','tmp.error.output'])
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lmp.error(0,'test_warning')
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lmp.close()
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with open('tmp.error.output','r') as f:
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output = f.read()
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self.assertTrue('LAMMPS' in output)
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self.assertTrue('Total wall time' in output)
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self.assertTrue('WARNING: test_warning' in output)
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def testContextManager(self):
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"""Automatically clean up LAMMPS instance"""
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with lammps(name=self.machine) as lmp:
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self.assertIsNot(lmp.lmp,None)
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self.assertEqual(lmp.opened,1)
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self.assertEqual(has_mpi and has_mpi4py,lmp.has_mpi4py)
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self.assertEqual(has_mpi,lmp.has_mpi_support)
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self.assertIsNone(lmp.lmp,None)
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self.assertEqual(lmp.opened,0)
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@unittest.skipIf(not (has_mpi and has_mpi4py),"Skipping MPI test since LAMMPS is not parallel or mpi4py is not found")
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def testWithMPI(self):
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from mpi4py import MPI
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mycomm=MPI.Comm.Split(MPI.COMM_WORLD, 0, 1)
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lmp=lammps(name=self.machine,comm=mycomm)
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self.assertIsNot(lmp.lmp,None)
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self.assertEqual(lmp.opened,1)
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lmp.close()
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@unittest.skipIf(not has_exceptions,"Skipping death test since LAMMPS isn't compiled with exception support")
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def testUnknownCommand(self):
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lmp = lammps(name=self.machine)
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with self.assertRaisesRegex(Exception, "ERROR: Unknown command: write_paper"):
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lmp.command("write_paper")
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lmp.close()
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@unittest.skipIf(not has_exceptions,"Skipping death test since LAMMPS isn't compiled with exception support")
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def testUnknownCommandInList(self):
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lmp = lammps(name=self.machine)
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with self.assertRaisesRegex(Exception, "ERROR: Unknown command: write_paper"):
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lmp.commands_list(["write_paper"])
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lmp.close()
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@unittest.skipIf(not has_exceptions,"Skipping death test since LAMMPS isn't compiled with exception support")
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def testUnknownCommandInString(self):
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lmp = lammps(name=self.machine)
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with self.assertRaisesRegex(Exception, "ERROR: Unknown command: write_paper"):
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lmp.commands_string("write_paper")
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lmp.close()
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if __name__ == "__main__":
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unittest.main()
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