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first try at implementing lammps_extract_atom_size()

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This commit is contained in:
Axel Kohlmeyer
2024-08-30 22:50:42 -04:00
parent e921af8efa
commit 9d9e591b54
13 changed files with 411 additions and 133 deletions
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31
unittest/python/python-numpy.py
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@ -155,37 +155,6 @@ class PythonNumpy(unittest.TestCase):
self.assertEqual(values[1,0], 1.5)
self.assertEqual(values[1,3], 1.5)
def testExtractAtomDeprecated(self):
self.lmp.command("units lj")
self.lmp.command("atom_style atomic")
self.lmp.command("atom_modify map array")
self.lmp.command("region box block 0 2 0 2 0 2")
self.lmp.command("create_box 1 box")
x = [
1.0, 1.0, 1.0,
1.0, 1.0, 1.5
]
types = [1, 1]
self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2)
nlocal = self.lmp.extract_global("nlocal", LAMMPS_INT)
self.assertEqual(nlocal, 2)
ident = self.lmp.numpy.extract_atom_iarray("id", nlocal, dim=1)
self.assertEqual(len(ident), 2)
ntypes = self.lmp.extract_global("ntypes", LAMMPS_INT)
self.assertEqual(ntypes, 1)
x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3)
v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3)
self.assertEqual(len(x), 2)
self.assertTrue((x[0] == (1.0, 1.0, 1.0)).all())
self.assertTrue((x[1] == (1.0, 1.0, 1.5)).all())
self.assertEqual(len(v), 2)
def testExtractAtom(self):
self.lmp.command("units lj")
self.lmp.command("atom_style atomic")