207 lines
7.1 KiB
Python
207 lines
7.1 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 = 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 = 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 = 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 = 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 = 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 = 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 = 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 = 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 = 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 = self.lmp.get_natoms()
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self.assertEqual(natoms,2)
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def testNeighborList(self):
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self.lmp.command("units lj")
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self.lmp.command("atom_style atomic")
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self.lmp.command("atom_modify map array")
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self.lmp.command("boundary f f f")
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self.lmp.command("region box block 0 2 0 2 0 2")
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self.lmp.command("create_box 1 box")
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x = [
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1.0, 1.0, 1.0,
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1.0, 1.0, 1.5
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]
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types = [1, 1]
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self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2)
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nlocal = self.lmp.extract_global("nlocal")
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self.assertEqual(nlocal, 2)
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self.lmp.command("mass 1 1.0")
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self.lmp.command("velocity all create 3.0 87287")
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self.lmp.command("pair_style lj/cut 2.5")
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self.lmp.command("pair_coeff 1 1 1.0 1.0 2.5")
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self.lmp.command("neighbor 0.1 bin")
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self.lmp.command("neigh_modify every 20 delay 0 check no")
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self.lmp.command("run 0")
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self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"), 0)
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nlist = self.lmp.get_neighlist(0)
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self.assertEqual(len(nlist), 2)
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atom_i, numneigh_i, neighbors_i = nlist[0]
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atom_j, numneigh_j, _ = nlist[1]
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self.assertEqual(atom_i, 0)
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self.assertEqual(atom_j, 1)
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self.assertEqual(numneigh_i, 1)
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self.assertEqual(numneigh_j, 0)
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self.assertEqual(1, neighbors_i[0])
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def test_extract_box_non_periodic(self):
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self.lmp.command("boundary f f f")
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self.lmp.command("region box block 0 2 0 2 0 2")
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self.lmp.command("create_box 1 box")
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boxlo, boxhi, xy, yz, xz, periodicity, box_change = self.lmp.extract_box()
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self.assertEqual(boxlo, [0.0, 0.0, 0.0])
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self.assertEqual(boxhi, [2.0, 2.0, 2.0])
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self.assertEqual(xy, 0.0)
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self.assertEqual(yz, 0.0)
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self.assertEqual(xz, 0.0)
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self.assertEqual(periodicity, [0, 0, 0])
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self.assertEqual(box_change, 0)
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def test_extract_box_periodic(self):
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self.lmp.command("boundary p p p")
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self.lmp.command("region box block 0 2 0 2 0 2")
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self.lmp.command("create_box 1 box")
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boxlo, boxhi, xy, yz, xz, periodicity, box_change = self.lmp.extract_box()
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self.assertEqual(boxlo, [0.0, 0.0, 0.0])
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self.assertEqual(boxhi, [2.0, 2.0, 2.0])
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self.assertEqual(xy, 0.0)
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self.assertEqual(yz, 0.0)
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self.assertEqual(xz, 0.0)
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self.assertEqual(periodicity, [1, 1, 1])
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self.assertEqual(box_change, 0)
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def test_extract_box_triclinic(self):
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self.lmp.command("boundary p p p")
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self.lmp.command("region box block 0 2 0 2 0 2")
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self.lmp.command("create_box 1 box")
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self.lmp.command("change_box all triclinic")
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self.lmp.command("change_box all xy final 0.1 yz final 0.2 xz final 0.3")
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boxlo, boxhi, xy, yz, xz, periodicity, box_change = self.lmp.extract_box()
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self.assertEqual(boxlo, [0.0, 0.0, 0.0])
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self.assertEqual(boxhi, [2.0, 2.0, 2.0])
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self.assertEqual(xy, 0.1)
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self.assertEqual(yz, 0.2)
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self.assertEqual(xz, 0.3)
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self.assertEqual(periodicity, [1, 1, 1])
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self.assertEqual(box_change, 0)
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def test_reset_box(self):
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self.lmp.command("boundary p p p")
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self.lmp.command("region box block 0 2 0 2 0 2")
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self.lmp.command("create_box 1 box")
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self.lmp.command("change_box all triclinic")
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self.lmp.command("change_box all xy final 0.1 yz final 0.2 xz final 0.3")
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self.lmp.reset_box([0,0,0], [1,1,1], 0, 0, 0)
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boxlo, boxhi, xy, yz, xz, periodicity, box_change = self.lmp.extract_box()
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self.assertEqual(boxlo, [0.0, 0.0, 0.0])
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self.assertEqual(boxhi, [1.0, 1.0, 1.0])
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self.assertEqual(xy, 0)
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self.assertEqual(yz, 0)
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self.assertEqual(xz, 0)
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self.assertEqual(periodicity, [1, 1, 1])
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self.assertEqual(box_change, 0)
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def test_extract_variable_equalstyle(self):
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self.lmp.command("variable a equal 100")
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a = self.lmp.extract_variable("a")
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self.assertEqual(a, 100)
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self.lmp.command("variable a equal 3.14")
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a = self.lmp.extract_variable("a")
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self.assertEqual(a, 3.14)
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##############################
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if __name__ == "__main__":
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unittest.main()
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