mirror of https://github.com/phonopy/phonopy.git
33 lines
991 B
Python
33 lines
991 B
Python
"""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)
|