91 lines
3.0 KiB
Python
91 lines
3.0 KiB
Python
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import sys,os,unittest
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from lammps import lammps
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class PythonCommand(unittest.TestCase):
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def setUp(self):
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machine=None
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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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self.lmp=lammps(name=machine,
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cmdargs=['-nocite',
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'-log','none',
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'-echo','screen',
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'-var','zpos','1.5',
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'-var','x','2'])
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# create demo input strings and files
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# a few commands to set up a box with a single atom
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self.demo_input="""
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region box block 0 $x 0 2 0 2
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create_box 1 box
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create_atoms 1 single 1.0 1.0 ${zpos}
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"""
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# another command to add an atom and use a continuation line
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self.cont_input="""
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create_atoms 1 single &
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0.2 0.1 0.1
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"""
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self.demo_file='in.test'
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with open(self.demo_file,'w') as f:
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f.write(self.demo_input)
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self.cont_file='in.cont'
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with open(self.cont_file,'w') as f:
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f.write(self.cont_input)
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# clean up temporary files
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def tearDown(self):
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if os.path.exists(self.demo_file):
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os.remove(self.demo_file)
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if os.path.exists(self.cont_file):
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os.remove(self.cont_file)
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##############################
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def testFile(self):
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"""Test reading commands from a file"""
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,0)
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self.lmp.file(self.demo_file)
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,1)
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self.lmp.file(self.cont_file)
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,2)
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def testNoFile(self):
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"""Test (not) reading commands from no file"""
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self.lmp.file(None)
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,0)
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def testCommand(self):
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"""Test executing individual commands"""
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,0)
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cmds = self.demo_input.splitlines()
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for cmd in cmds:
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self.lmp.command(cmd)
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,1)
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def testCommandsList(self):
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"""Test executing commands from list of strings"""
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,0)
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cmds = self.demo_input.splitlines()+self.cont_input.splitlines()
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self.lmp.commands_list(cmds)
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,2)
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def testCommandsString(self):
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"""Test executing block of commands from string"""
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,0)
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self.lmp.commands_string(self.demo_input+self.cont_input)
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natoms = int(self.lmp.get_natoms())
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self.assertEqual(natoms,2)
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##############################
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if __name__ == "__main__":
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unittest.main()
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