forked from lijiext/lammps
89 lines
3.2 KiB
Python
89 lines
3.2 KiB
Python
import sys,os,unittest
|
|
from lammps import PyLammps
|
|
|
|
class PythonPyLammps(unittest.TestCase):
|
|
def setUp(self):
|
|
machine = None
|
|
if 'LAMMPS_MACHINE_NAME' in os.environ:
|
|
machine=os.environ['LAMMPS_MACHINE_NAME']
|
|
self.pylmp = PyLammps(name=machine, cmdargs=['-nocite', '-log','none', '-echo', 'screen'])
|
|
self.pylmp.units("lj")
|
|
self.pylmp.atom_style("atomic")
|
|
self.pylmp.atom_modify("map array")
|
|
|
|
if 'LAMMPS_CMAKE_CACHE' in os.environ:
|
|
self.cmake_cache = {}
|
|
|
|
with open(os.environ['LAMMPS_CMAKE_CACHE'], 'r') as f:
|
|
for line in f:
|
|
line = line.strip()
|
|
if not line or line.startswith('#') or line.startswith('//'): continue
|
|
parts = line.split('=')
|
|
key, value_type = parts[0].split(':')
|
|
if len(parts) > 1:
|
|
value = parts[1]
|
|
if value_type == "BOOL":
|
|
value = (value.upper() == "ON")
|
|
else:
|
|
value = None
|
|
self.cmake_cache[key] = value
|
|
|
|
def tearDown(self):
|
|
self.pylmp.close()
|
|
del self.pylmp
|
|
|
|
def test_version(self):
|
|
self.assertGreaterEqual(self.pylmp.version(), 20200824)
|
|
|
|
def test_create_atoms(self):
|
|
self.pylmp.region("box block", 0, 2, 0, 2, 0, 2)
|
|
self.pylmp.create_box(1, "box")
|
|
|
|
x = [
|
|
1.0, 1.0, 1.0,
|
|
1.0, 1.0, 1.5
|
|
]
|
|
|
|
types = [1, 1]
|
|
|
|
self.assertEqual(self.pylmp.lmp.create_atoms(2, id=None, type=types, x=x), 2)
|
|
self.assertEqual(self.pylmp.system.natoms, 2)
|
|
self.assertEqual(len(self.pylmp.atoms), 2)
|
|
self.assertEqual(self.pylmp.atoms[0].position, tuple(x[0:3]))
|
|
self.assertEqual(self.pylmp.atoms[1].position, tuple(x[3:6]))
|
|
self.assertEqual(self.pylmp.last_run, None)
|
|
|
|
|
|
def test_write_script(self):
|
|
outfile = 'in.test_write_script'
|
|
self.pylmp.write_script(outfile)
|
|
self.assertTrue(os.path.exists(outfile))
|
|
os.remove(outfile)
|
|
|
|
def test_runs(self):
|
|
self.pylmp.lattice("fcc", 0.8442),
|
|
self.pylmp.region("box block", 0, 4, 0, 4, 0, 4)
|
|
self.pylmp.create_box(1, "box")
|
|
self.pylmp.create_atoms(1, "box")
|
|
self.pylmp.mass(1, 1.0)
|
|
self.pylmp.velocity("all create", 1.44, 87287, "loop geom")
|
|
self.pylmp.pair_style("lj/cut", 2.5)
|
|
self.pylmp.pair_coeff(1, 1, 1.0, 1.0, 2.5)
|
|
self.pylmp.neighbor(0.3, "bin")
|
|
self.pylmp.neigh_modify("delay 0 every 20 check no")
|
|
self.pylmp.fix("1 all nve")
|
|
self.pylmp.variable("fx atom fx")
|
|
self.pylmp.run(10)
|
|
|
|
self.assertEqual(len(self.pylmp.runs), 1)
|
|
self.assertEqual(self.pylmp.last_run, self.pylmp.runs[0])
|
|
self.assertEqual(len(self.pylmp.last_run.thermo.Step), 2)
|
|
self.assertEqual(len(self.pylmp.last_run.thermo.Temp), 2)
|
|
self.assertEqual(len(self.pylmp.last_run.thermo.E_pair), 2)
|
|
self.assertEqual(len(self.pylmp.last_run.thermo.E_mol), 2)
|
|
self.assertEqual(len(self.pylmp.last_run.thermo.TotEng), 2)
|
|
self.assertEqual(len(self.pylmp.last_run.thermo.Press), 2)
|
|
|
|
if __name__ == "__main__":
|
|
unittest.main()
|