6bcc263b41
Fixes segfaults caused by API change. The API change in lammps_open and lammps_open_no_mpi makes them return the LAMMPS pointer via their return value. However due to how ctypes operates, even if restype is specified to be c_void_p, the function returns an integer. Without the proper type of the pointer, calling functions without arglists would default to using 32bit integers to pass an argument, which cuts away parts of the 64bit pointer. Subsequently, resolving the truncated pointer in the library causes segfaults. This commit fixes the root cause. But it also highlights the need of specifying the arglists of all library functions.
47 lines
1.8 KiB
Python
47 lines
1.8 KiB
Python
import sys,os,unittest
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from lammps import lammps, LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, LMP_TYPE_VECTOR, LMP_TYPE_SCALAR
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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 testExtractCompute(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 = int(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 testExtractComputePerAtom(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 = int(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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if __name__ == "__main__":
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unittest.main()
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