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
|
import pytest
from monty.serialization import loadfn
from pymatgen.core import Composition
from emmet.core.structure_group import StructureGroupDoc, _get_id_lexi
@pytest.fixture(scope="session")
def entries_lto(test_dir):
"""
Recycle the test cases from pymatgen
"""
entries = loadfn(test_dir / "LiTiO2_batt.json")
for itr, ient in enumerate(entries):
ient.entry_id = f"mp-{itr}"
return entries
@pytest.fixture(scope="session")
def entries_lfeo(test_dir):
"""
Recycle the test cases from pymatgen
"""
entries = loadfn(test_dir / "Li-Fe-O.json")
return entries
def test_StructureGroupDoc_from_grouped_entries(entries_lto):
sgroup_doc = StructureGroupDoc.from_grouped_entries(
entries_lto,
ignored_specie="Li",
)
assert sgroup_doc.group_id == "mp-0_Li"
assert sgroup_doc.material_ids == ["mp-0", "mp-1", "mp-2", "mp-3", "mp-4", "mp-5"]
assert sgroup_doc.framework_formula == "TiO2"
assert sgroup_doc.ignored_specie == "Li"
assert sgroup_doc.chemsys == "Li-O-Ti"
assert sgroup_doc.has_distinct_compositions is True
@pytest.mark.skip(reason="Temp skip for spglib seg fault")
def test_StructureGroupDoc_from_ungrouped_entries(entries_lfeo):
entry_dict = {ient.entry_id: ient for ient in entries_lfeo}
sgroup_docs = StructureGroupDoc.from_ungrouped_structure_entries(
entries_lfeo, ignored_specie="Li"
)
# Make sure that all the structure in each group has the same framework
for sgroup_doc in sgroup_docs:
framework_ref = sgroup_doc.framework_formula
ignored = sgroup_doc.ignored_specie
for entry_id in sgroup_doc.material_ids:
dd_ = entry_dict[entry_id].composition.as_dict()
if ignored in dd_:
dd_.pop(ignored)
framework = Composition.from_dict(dd_).reduced_formula
assert framework == framework_ref
def test_lexi_id():
assert _get_id_lexi("01HMVV88CCQ6JQ2Y1N8F3ZTVWP") == (
"01HMVV88CCQ6JQ2Y1N8F3ZTVWP",
0,
)
assert _get_id_lexi("mp-123") == ("mp", 123)
assert _get_id_lexi("123") == ("", 123)
|
