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"""Tests of Abinit calculator interface."""
import io
import pathlib
import numpy as np
from phonopy.interface.abinit import get_abinit_structure, read_abinit
from phonopy.interface.phonopy_yaml import read_cell_yaml
from phonopy.structure.cells import isclose
cwd = pathlib.Path(__file__).parent
def test_read_abinit():
"""Test of read_abinit."""
cell = read_abinit(cwd / "NaCl-abinit.in")
filename = cwd / "NaCl-abinit-pwscf.yaml"
cell_ref = read_cell_yaml(filename)
assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all()
diff_pos = cell.scaled_positions - cell_ref.scaled_positions
diff_pos -= np.rint(diff_pos)
assert (np.abs(diff_pos) < 1e-5).all()
for s, s_r in zip(cell.symbols, cell_ref.symbols):
assert s == s_r
def test_get_abinit_structure():
"""Test get_abinit_structure."""
cell_ref = read_abinit(cwd / "NaCl-abinit.in")
cell = read_abinit(io.StringIO(get_abinit_structure(cell_ref)))
isclose(cell_ref, cell)
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