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import pytest
import numpy as np
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)
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