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# fmt: off
# import inspect
from shutil import copyfile
import numpy as np
import pytest
# from ase import Atoms
from ase.io import read # , iread
@pytest.fixture()
def outcar(datadir):
return datadir / 'vasp' / 'OUTCAR_example_1'
@pytest.fixture()
def poscar_no_species(datadir):
return datadir / 'vasp' / 'POSCAR_example_1'
def test_read_poscar_no_species(outcar, poscar_no_species, tmp_path):
copyfile(outcar, tmp_path / 'OUTCAR')
copyfile(poscar_no_species, tmp_path / 'POSCAR')
at_outcar = read(outcar)
at_poscar = read(tmp_path / 'POSCAR')
assert len(at_outcar) == len(at_poscar)
assert np.all(np.isclose(at_outcar.cell, at_poscar.cell))
assert np.all(np.isclose(at_outcar.positions, at_poscar.positions))
assert np.all(at_outcar.numbers == at_poscar.numbers)
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