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"""This test cross-checks our implementation of CODATA against the
implementation that SciPy brings with it.
"""
import numpy as np
import pytest
import ase.units
from ase.units import CODATA, create_units
import scipy.constants.codata
# Scipy lacks data for some of the codata versions:
codata_scipy_versions = set(CODATA) - {'1998', '1986', '2002', '2006', '2010', '2014'}
@pytest.mark.parametrize('version', sorted(codata_scipy_versions))
def test_units(version):
name_map = {'_c': 'speed of light in vacuum',
'_mu0': 'mag. const.',
'_Grav': 'Newtonian constant of gravitation',
'_hplanck': 'Planck constant',
'_e': 'elementary charge',
'_me': 'electron mass',
'_mp': 'proton mass',
'_Nav': 'Avogadro constant',
'_k': 'Boltzmann constant',
'_amu': 'atomic mass unit-kilogram relationship'}
scipy_CODATA = getattr(scipy.constants.codata,
f'_physical_constants_{version}', None)
if version == '2018' and scipy_CODATA is None:
pytest.skip('No CODATA for 2018 with this scipy')
assert scipy_CODATA is not None
for asename, scipyname in name_map.items():
aseval = CODATA[version][asename]
try:
scipyval = scipy_CODATA[scipyname][0]
except KeyError:
# XXX Can we be more specific?
continue # 2002 in scipy contains too little data
assert np.isclose(aseval, scipyval), scipyname
def test_create_units():
"""Check that units are created and allow attribute access."""
# just use current CODATA version
new_units = ase.units.create_units(ase.units.__codata_version__)
assert new_units.eV == new_units['eV'] == ase.units.eV
for unit_name in new_units:
assert getattr(new_units, unit_name) == getattr(ase.units, unit_name)
assert new_units[unit_name] == getattr(ase.units, unit_name)
def test_bad_codata():
name = 'my_bad_codata_version'
with pytest.raises(NotImplementedError, match=name):
create_units(name)
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