1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
|
# fmt: off
import numpy as np
import pytest
from ase import Atoms
@pytest.fixture()
def lammpsdata_file_path(datadir):
return datadir / 'lammpsdata_input.data'
@pytest.fixture()
def atoms():
# Some constants used to initialize things
CELL_LENGTH = 102.3776
NATOMS = 3
MAX_VEL = 0.1
atoms_attrs = {
'cell': [CELL_LENGTH] * 3,
'positions': np.random.RandomState(17).rand(NATOMS, 3) * CELL_LENGTH,
'charges': [0.0] * NATOMS,
'velocities': np.random.RandomState(41).rand(NATOMS, 3) * MAX_VEL,
'numbers': [1] * NATOMS,
'pbc': [True] * 3,
}
return Atoms(**atoms_attrs)
|
