Source code for ase2sprkkr.asr.test.test_dimensionality

from asr.dimensionality import main as dimensionality
from asr.dimensionality import get_dimtypes


[docs] def test_dimensionality(asr_tmpdir, test_material): nd = sum(test_material.pbc) results = dimensionality(test_material) interval = results['k_intervals'][0] assert interval['dimtype'] == f'{nd}D' primary = results['dim_primary'] dimtypes = get_dimtypes() scores = [results[f'dim_score_{dimtype}'] for dimtype in dimtypes] assert results[f'dim_score_{primary}'] == max(scores) # 1.3 is reasonable. Most physical materials lie around 1 assert results[f'dim_threshold_{nd}D'] < 1.3 # These keys should not be contained in results for i in range(nd + 1, 4): assert f'dim_threshold_{i}D' not in results
[docs] def test_dimensionality_cli(asr_tmpdir, test_material): nd = sum(test_material.pbc) test_material.write('structure.json') results = dimensionality.cli(args=[]) interval = results['k_intervals'][0] assert interval['dimtype'] == f'{nd}D'