1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
|
import pytest
from monty.serialization import loadfn
from pymatgen.apps.battery.conversion_battery import ConversionElectrode
from pymatgen.apps.battery.insertion_battery import InsertionElectrode
from pymatgen.core import Composition, Element
from pymatgen.analysis.phase_diagram import PhaseDiagram
from pymatgen.entries.computed_entries import ComputedEntry
from emmet.core.electrode import (
ConversionElectrodeDoc,
ConversionVoltagePairDoc,
InsertionElectrodeDoc,
InsertionVoltagePairDoc,
get_battery_formula,
)
@pytest.fixture(scope="session")
def insertion_elec(test_dir):
"""
Recycle the test cases from pymatgen
"""
entry_Li = ComputedEntry("Li", -1.90753119)
# more cases can be added later if problems are found
entries_LTO = loadfn(test_dir / "LiTiO2_batt.json")
ie_LTO = InsertionElectrode.from_entries(entries_LTO, entry_Li)
d = {
"LTO": (ie_LTO, entries_LTO[0].structure, entry_Li),
}
return d
@pytest.fixture(scope="session")
def conversion_elec(test_dir):
conversion_electrodes = {}
entries_LCO = loadfn(test_dir / "LiCoO2_batt.json")
c = ConversionElectrode.from_composition_and_entries(
Composition("LiCoO2"), entries_LCO, working_ion_symbol="Li"
)
conversion_electrodes["LiCoO2"] = {
"working_ion": "Li",
"CE": c,
"entries": entries_LCO,
}
expected_properties = {
"LiCoO2": {
"average_voltage": 2.26940307125,
"capacity_grav": 903.19752911225669,
"capacity_vol": 2903.35804724,
"energy_grav": 2049.7192465127678,
"energy_vol": 6588.8896693479574,
}
}
return {
k: (conversion_electrodes[k], expected_properties[k])
for k in conversion_electrodes.keys()
}
def test_InsertionDocs(insertion_elec):
for k, (elec, struct, wion_entry) in insertion_elec.items():
# Make sure that main document can be created using an InsertionElectrode object
ie = InsertionElectrodeDoc.from_entries(
grouped_entries=elec.stable_entries,
working_ion_entry=wion_entry,
battery_id="mp-1234",
)
assert ie.average_voltage == elec.get_average_voltage()
assert len(ie.material_ids) > 2
# Make sure that each adjacent pair can be converted into a sub electrode
for sub_elec in elec.get_sub_electrodes(adjacent_only=True):
vp = InsertionVoltagePairDoc.from_sub_electrode(sub_electrode=sub_elec)
assert vp.average_voltage == sub_elec.get_average_voltage()
assert "mp" in vp.id_charge
# assert type(ie.model_dump()["host_structure"]) == dict # This might be a requirement in the future
def test_ConversionDocs_from_entries(conversion_elec):
for k, (elec, expected) in conversion_elec.items():
vp = ConversionElectrodeDoc.from_composition_and_entries(
Composition(k),
entries=elec["entries"],
working_ion_symbol=elec["working_ion"],
battery_id="mp-1234",
thermo_type="GGA_GGA+U",
)
res_d = vp.model_dump()
for k, v in expected.items():
assert res_d[k] == pytest.approx(v, 0.01)
def test_ConversionDocs_from_composition_and_pd(conversion_elec, test_dir):
entries_LCO = loadfn(test_dir / "LiCoO2_batt.json")
pd = PhaseDiagram(entries_LCO)
for k, (elec, expected) in conversion_elec.items():
vp = ConversionElectrodeDoc.from_composition_and_pd(
comp=Composition(k),
pd=pd,
working_ion_symbol=elec["working_ion"],
battery_id="mp-1234",
thermo_type="GGA_GGA+U",
)
res_d = vp.model_dump()
for k, v in expected.items():
assert res_d[k] == pytest.approx(v, 0.01)
def test_ConversionDocs_from_sub_electrodes(conversion_elec):
for k, (elec, expected) in conversion_elec.items():
for sub_elec in elec["CE"].get_sub_electrodes(adjacent_only=True):
vp = ConversionVoltagePairDoc.from_sub_electrode(sub_electrode=sub_elec)
assert vp.average_voltage == sub_elec.get_average_voltage()
def test_get_battery_formula():
test_cases = [
(Composition("Li2CoO3"), Composition("Li7(CoO3)2"), Element("Li")),
(Composition("Al4(CoO4)3"), Composition("Al2CoO4"), Element("Al")),
(Composition("Li17(Co4O9)2"), Composition("Li21(Co4O9)2"), Element("Li")),
]
results = [get_battery_formula(*case) for case in test_cases]
assert results == ["Li2-3.5CoO3", "Al1.33-2CoO4", "Li8.5-10.5Co4O9"]
|
