100 lines
3.3 KiB
Python
100 lines
3.3 KiB
Python
import sys,os,unittest
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from lammps import lammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL, LMP_STYLE_ATOM, LMP_TYPE_VECTOR, LMP_TYPE_SCALAR, LMP_TYPE_ARRAY
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from ctypes import c_void_p
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class PythonNumpy(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, cmdargs=['-nocite', '-log','none', '-echo','screen'])
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def tearDown(self):
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del self.lmp
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def testLammpsPointer(self):
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self.assertEqual(type(self.lmp.lmp), c_void_p)
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def testExtractComputeGlobalScalar(self):
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# TODO
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pass
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def testExtractComputeGlobalVector(self):
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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("create_atoms 1 single 1.0 1.0 1.0")
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self.lmp.command("create_atoms 1 single 1.0 1.0 1.5")
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self.lmp.command("compute coordsum all reduce sum x y z")
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natoms = self.lmp.get_natoms()
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self.assertEqual(natoms,2)
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values = self.lmp.numpy.extract_compute("coordsum", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR)
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self.assertEqual(len(values), 3)
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self.assertEqual(values[0], 2.0)
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self.assertEqual(values[1], 2.0)
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self.assertEqual(values[2], 2.5)
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def testExtractComputeGlobalArray(self):
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# TODO
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pass
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def testExtractComputePerAtomVector(self):
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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("create_atoms 1 single 1.0 1.0 1.0")
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self.lmp.command("create_atoms 1 single 1.0 1.0 1.5")
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self.lmp.command("compute ke all ke/atom")
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natoms = self.lmp.get_natoms()
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self.assertEqual(natoms,2)
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values = self.lmp.numpy.extract_compute("ke", LMP_STYLE_ATOM, LMP_TYPE_VECTOR)
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self.assertEqual(len(values), 2)
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self.assertEqual(values[0], 0.0)
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self.assertEqual(values[1], 0.0)
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def testExtractComputePerAtomArray(self):
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# TODO
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pass
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def testExtractComputeLocalScalar(self):
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# TODO
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pass
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def testExtractComputeLocalVector(self):
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# TODO
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pass
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def testExtractComputeLocalArray(self):
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# TODO
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pass
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def testExtractAtom(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("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", LAMMPS_INT)
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self.assertEqual(nlocal, 2)
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ident = self.lmp.numpy.extract_atom_iarray("id", nlocal, dim=1)
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self.assertEqual(len(ident), 2)
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ntypes = self.lmp.extract_global("ntypes", LAMMPS_INT)
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self.assertEqual(ntypes, 1)
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x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3)
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v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3)
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self.assertEqual(len(x), 2)
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self.assertEqual(len(v), 2)
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if __name__ == "__main__":
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unittest.main()
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