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"""Test Pourbaix diagram."""
import pytest
import numpy as np
from ase.phasediagram import Pourbaix, solvated
# Fixme: The phasediagram module specifies unknown solver options
@pytest.mark.filterwarnings('ignore:Unknown solver options')
def test_pourbaix():
"""Test ZnO system from docs."""
refs = solvated('Zn')
print(refs)
refs += [('Zn', 0.0), ('ZnO', -3.323), ('ZnO2(aq)', -2.921)]
pb = Pourbaix(refs, formula='ZnO')
_, e = pb.decompose(-1.0, 7.0)
assert e == pytest.approx(-3.625, abs=0.001)
U = np.linspace(-2, 2, 3)
pH = np.linspace(6, 16, 11)
d, names, text = pb.diagram(U, pH, plot=False)
print(d, names, text)
assert d.shape == (3, 11)
assert d.ptp() == 6
assert names == ['Zn', 'ZnO2(aq)', 'Zn++(aq)', 'HZnO2-(aq)',
'ZnOH+(aq)', 'ZnO', 'ZnO2--(aq)']
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