11import json
22from pathlib import Path
33
4- import numpy as np
54import pytest
6- from ase import Atoms
7-
8- from diffpy .structure import Atom , Lattice , Structure
95
106
117@pytest .fixture
@@ -31,45 +27,3 @@ def _load(filename):
3127 return "tests/testdata/" + filename
3228
3329 return _load
34-
35-
36- @pytest .fixture
37- def build_ase_atom_object ():
38- """Helper function to build an ASE.Atoms object for testing."""
39- a = 5.409
40- frac_coords = np .array (
41- [
42- [0.0 , 0.0 , 0.0 ],
43- [0.5 , 0.5 , 0.5 ],
44- [0.25 , 0.25 , 0.25 ],
45- [0.75 , 0.75 , 0.75 ],
46- ]
47- )
48- cart_coords = frac_coords * a
49- symbols = ["Zn" , "Zn" , "S" , "S" ]
50- ase_zb = Atoms (symbols = symbols , positions = cart_coords , cell = [[a , 0 , 0 ], [0 , a , 0 ], [0 , 0 , a ]], pbc = True )
51- return ase_zb
52-
53-
54- @pytest .fixture
55- def build_diffpy_structure_object ():
56- """Helper function to build a diffpy.structure.Structure object for
57- testing."""
58- a = 5.409
59- frac_coords = np .array (
60- [
61- [0.0 , 0.0 , 0.0 ],
62- [0.5 , 0.5 , 0.5 ],
63- [0.25 , 0.25 , 0.25 ],
64- [0.75 , 0.75 , 0.75 ],
65- ]
66- )
67- lattice = Lattice (base = [[a , 0 , 0 ], [0 , a , 0 ], [0 , 0 , a ]])
68- atoms = [
69- Atom ("Zn" , frac_coords [0 ]),
70- Atom ("Zn" , frac_coords [1 ]),
71- Atom ("S" , frac_coords [2 ]),
72- Atom ("S" , frac_coords [3 ]),
73- ]
74- diffpy_zb = Structure (atoms = atoms , lattice = lattice )
75- return diffpy_zb
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