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