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"""Test phasediagram code."""
import pytest
from ase.phasediagram import PhaseDiagram
def test_phasediagram():
"""Test example from docs."""
refs = [('Cu', 0.0),
('Au', 0.0),
('CuAu2', -0.2),
('CuAu', -0.5),
('Cu2Au', -0.7)]
pd = PhaseDiagram(refs)
energy, indices, coefs = pd.decompose('Cu3Au')
assert energy == pytest.approx(-0.7)
assert (indices == [4, 0]).all()
assert coefs == pytest.approx(1.0)
def test_phasediagram_1d():
"""Test 1D case."""
refs = [('Cu', 0.0),
('Cu', 0.1)]
pd = PhaseDiagram(refs)
energy, indices, coefs = pd.decompose('Cu')
assert energy == pytest.approx(0.0)
assert (indices == [0]).all()
assert coefs == pytest.approx(1.0)
def test_phasediagram_3d():
"""The triangualtion can have zero area slivers along the edges
which can lead to problems."""
pd = PhaseDiagram(refs3d.values())
energy3, _indices, _coefs = pd.decompose(Mg=8, I=12)
# Same calculation without Cu:
pd = PhaseDiagram([ref for ref in refs3d.values() if 'Cu' not in ref[0]])
energy2, _indices, _coefs = pd.decompose(Mg=8, I=12)
assert energy2 == pytest.approx(energy3, abs=1e-6)
assert energy2 == pytest.approx(-19.470, abs=0.001)
refs3d = {
'1Cu2I3-1': ({'Cu': 2, 'I': 3}, -0.5856860458647013),
'1Cu2I5-1': ({'Cu': 2, 'I': 5}, -0.20346192594182355),
'1Cu3I4-1': ({'Cu': 3, 'I': 4}, -0.5115719741629157),
'1Cu3I5-1': ({'Cu': 3, 'I': 5}, -0.706485561663893),
'1Cu9I11-1': ({'Cu': 9, 'I': 11}, -2.0449589884729136),
'1CuI-1': ({'Cu': 1, 'I': 1}, -0.16687020587193135),
'1CuI2-1': ({'Cu': 1, 'I': 2}, -0.3865414415277115),
'1CuI2-2': ({'Cu': 1, 'I': 2}, -0.15576437343060956),
'1CuI2-3': ({'Cu': 1, 'I': 2}, 0.2822804394351808),
'1Mg7I12-1': ({'Mg': 7, 'I': 12}, -18.078665663770753),
'1MgI2-1': ({'Mg': 1, 'I': 2}, -3.2411795532768766),
'1MgI2-2': ({'Mg': 1, 'I': 2}, -3.126299789327992),
'1MgI2-3': ({'Mg': 1, 'I': 2}, -2.7644575559477076),
'2Cu2I3-1': ({'Cu': 4, 'I': 6}, -1.1684201166847288),
'2Cu2I3-2': ({'Cu': 4, 'I': 6}, -0.5293275722906259),
'2CuI-1': ({'Cu': 2, 'I': 2}, -0.6644234604058941),
'2CuI-2': ({'Cu': 2, 'I': 2}, -0.631196199599021),
'2CuI2-1': ({'Cu': 2, 'I': 4}, -0.5555276551355437),
'2CuI2-2': ({'Cu': 2, 'I': 4}, -0.33115927179888516),
'2CuI3-1': ({'Cu': 2, 'I': 6}, 0.37253394890171876),
'2CuI3-2': ({'Cu': 2, 'I': 6}, 0.8364517074113316),
'2CuMgI3-1': ({'Cu': 2, 'Mg': 2, 'I': 6}, -6.949138440931463),
'2MgI2-1': ({'Mg': 2, 'I': 4}, -5.954617527291109),
'3CuI-1': ({'Cu': 3, 'I': 3}, -0.8956628969280995),
'3CuI-2': ({'Cu': 3, 'I': 3}, -0.5947516410802418),
'3CuI-3': ({'Cu': 3, 'I': 3}, -0.5836330832046226),
'3CuI-4': ({'Cu': 3, 'I': 3}, -0.5571970366267802),
'3CuI2-1': ({'Cu': 3, 'I': 6}, -0.9672564542235236),
'3Mg3I4-1': ({'Mg': 9, 'I': 12}, -17.37064377209711),
'4CuI-1': ({'Cu': 4, 'I': 4}, -1.0794320505303006),
'4CuI-2': ({'Cu': 4, 'I': 4}, -0.6805380064770041),
'4CuI2-1': ({'Cu': 4, 'I': 8}, -0.948933198571698),
'4CuI2-2': ({'Cu': 4, 'I': 8}, -0.930761273479547),
'4Mg2I3-1': ({'Mg': 8, 'I': 12}, -16.992460281159794),
'5CuI-1': ({'Cu': 5, 'I': 5}, -1.4210519600116243),
'6CuI-1': ({'Cu': 6, 'I': 6}, -1.6272941295370025),
'6CuI-2': ({'Cu': 6, 'I': 6}, -1.220143848038628),
'6CuI-3': ({'Cu': 6, 'I': 6}, -1.181677962399558),
'Cu': ({'Cu': 1}, 0.0),
'Cu4Mg8': ({'Cu': 4, 'Mg': 8}, -1.5030809260880602),
'CuI': ({'Cu': 1, 'I': 1}, -0.31658662552506645),
'I4': ({'I': 4}, 0.0),
'Mg12': ({'Mg': 12}, 0.0),
'Mg2Cu4': ({'Cu': 4, 'Mg': 2}, -0.9341752322551926),
'MgI2': ({'I': 2, 'Mg': 1}, -3.2449179691304515)}
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