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import sys,os,unittest
from lammps import lammps
has_mpi=False
has_mpi4py=False
try:
from mpi4py import __version__ as mpi4py_version
# tested to work with mpi4py versions 2, 3, and 4
has_mpi4py = mpi4py_version.split('.')[0] in ['2','3','4']
except:
pass
try:
if 'LAMMPS_MACHINE_NAME' in os.environ:
machine = os.environ['LAMMPS_MACHINE_NAME']
else:
machine = ""
lmp = lammps(name=machine)
has_mpi = lmp.has_mpi_support
lmp.close()
except:
pass
class PythonOpen(unittest.TestCase):
def setUp(self):
self.machine=None
if 'LAMMPS_MACHINE_NAME' in os.environ:
self.machine=os.environ['LAMMPS_MACHINE_NAME']
def testNoArgs(self):
"""Create LAMMPS instance without any arguments"""
lmp=lammps(name=self.machine)
self.assertIsNot(lmp.lmp,None)
self.assertEqual(lmp.opened,1)
self.assertEqual(has_mpi and has_mpi4py,lmp.has_mpi4py)
self.assertEqual(has_mpi,lmp.has_mpi_support)
lmp.close()
self.assertIsNone(lmp.lmp,None)
self.assertEqual(lmp.opened,0)
def testWithArgs(self):
"""Create LAMMPS instance with a few arguments"""
lmp=lammps(name=self.machine,cmdargs=['-nocite','-sf','opt','-log','none'])
self.assertIsNot(lmp.lmp,None)
self.assertEqual(lmp.opened,1)
def testError(self):
"""Print warning message through LAMMPS Error class"""
lmp=lammps(name=self.machine,cmdargs=['-nocite','-log','none','-screen','tmp.error.output'])
lmp.error(0,'test_warning')
lmp.close()
with open('tmp.error.output','r') as f:
output = f.read()
self.assertTrue('LAMMPS' in output)
self.assertTrue('Total wall time' in output)
self.assertTrue('WARNING: test_warning' in output)
def testContextManager(self):
"""Automatically clean up LAMMPS instance"""
with lammps(name=self.machine) as lmp:
self.assertIsNot(lmp.lmp,None)
self.assertEqual(lmp.opened,1)
self.assertEqual(has_mpi and has_mpi4py,lmp.has_mpi4py)
self.assertEqual(has_mpi,lmp.has_mpi_support)
self.assertIsNone(lmp.lmp,None)
self.assertEqual(lmp.opened,0)
@unittest.skipIf(not (has_mpi and has_mpi4py),"Skipping MPI test since LAMMPS is not parallel or mpi4py is not found")
def testWithMPI(self):
from mpi4py import MPI
mycomm=MPI.Comm.Split(MPI.COMM_WORLD, 0, 1)
lmp=lammps(name=self.machine,comm=mycomm)
self.assertIsNot(lmp.lmp,None)
self.assertEqual(lmp.opened,1)
lmp.close()
def testUnknownCommand(self):
lmp = lammps(name=self.machine)
with self.assertRaisesRegex(Exception, "ERROR: Unknown command: write_paper"):
lmp.command("write_paper")
lmp.close()
def testUnknownCommandInList(self):
lmp = lammps(name=self.machine)
with self.assertRaisesRegex(Exception, "ERROR: Unknown command: write_paper"):
lmp.commands_list(["write_paper"])
lmp.close()
def testUnknownCommandInString(self):
lmp = lammps(name=self.machine)
with self.assertRaisesRegex(Exception, "ERROR: Unknown command: write_paper"):
lmp.commands_string("write_paper")
lmp.close()
if __name__ == "__main__":
unittest.main()
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