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"""Tests for CP2K calculator interface."""
import os
import numpy as np
import pytest
from phonopy.interface.cp2k import read_cp2k
from phonopy.interface.phonopy_yaml import read_cell_yaml
data_dir = os.path.dirname(os.path.abspath(__file__))
CP2K_INPUT_TOOLS_AVAILABLE = True
try:
import cp2k_input_tools # noqa F401
except ImportError:
CP2K_INPUT_TOOLS_AVAILABLE = False
@pytest.mark.skipif(
not CP2K_INPUT_TOOLS_AVAILABLE, reason="not found cp2k-input-tools package"
)
def test_read_cp2k():
"""Test read_cp2k."""
cell, _ = read_cp2k(os.path.join(data_dir, "Si-CP2K.inp"))
cell_ref = read_cell_yaml(os.path.join(data_dir, "Si-CP2K.yaml"))
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
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