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