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Method __init__

dscribe/core/system.py:30–73  ·  view source on GitHub ↗
(
        self,
        symbols=None,
        positions=None,
        numbers=None,
        tags=None,
        momenta=None,
        masses=None,
        magmoms=None,
        charges=None,
        scaled_positions=None,
        cell=None,
        pbc=None,
        celldisp=None,
        constraint=None,
        calculator=None,
        info=None,
        wyckoff_positions=None,
        equivalent_atoms=None,
    )

Source from the content-addressed store, hash-verified

28 """
29
30 def __init__(
31 self,
32 symbols=None,
33 positions=None,
34 numbers=None,
35 tags=None,
36 momenta=None,
37 masses=None,
38 magmoms=None,
39 charges=None,
40 scaled_positions=None,
41 cell=None,
42 pbc=None,
43 celldisp=None,
44 constraint=None,
45 calculator=None,
46 info=None,
47 wyckoff_positions=None,
48 equivalent_atoms=None,
49 ):
50 super().__init__(
51 symbols,
52 positions,
53 numbers,
54 tags,
55 momenta,
56 masses,
57 magmoms,
58 charges,
59 scaled_positions,
60 cell,
61 pbc,
62 celldisp,
63 constraint,
64 calculator,
65 info,
66 )
67
68 self.wyckoff_positions = wyckoff_positions
69 self.equivalent_atoms = equivalent_atoms
70 self._cell_inverse = None
71 self._displacement_tensor = None
72 self._distance_matrix = None
73 self._inverse_distance_matrix = None
74
75 @staticmethod
76 def from_atoms(atoms):

Callers

nothing calls this directly

Calls

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Tested by

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