Source code for ase2sprkkr.asr.test.test_phonopy

import pytest
from pathlib import Path


[docs] @pytest.mark.ci def test_phonopy(asr_tmpdir_w_params, mockgpaw, get_webcontent): """Simple test of phononpy recipe.""" from asr.phonopy import calculate, main from asr.core import read_json from ase.build import bulk N = 2 atoms = bulk('Al', 'fcc', a=4.05) atoms.write("structure.json") calculate(sc=[N, N, N], calculator={'name': 'emt'}) main() result = Path('results-asr.phonopy.json') assert result.is_file() data = read_json('results-asr.phonopy.json') assert data['minhessianeig'] == pytest.approx(0) assert data['dynamic_stability_level'] == 3