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
|
from typing import List, Optional
from pydantic import field_validator, BaseModel, Field
from enum import Enum
from datetime import datetime
from emmet.core.common import convert_datetime
from pymatgen.analysis.gb.grain import GrainBoundary
class GBTypeEnum(Enum):
"""
Grain boundary types
"""
tilt = "tilt"
twist = "twist"
class GrainBoundaryDoc(BaseModel):
"""
Grain boundary energies, work of separation...
"""
material_id: Optional[str] = Field(
None,
description="The Materials Project ID of the material. This comes in the form: mp-******.",
)
sigma: Optional[int] = Field(
None,
description="Sigma value of the boundary.",
)
type: Optional[GBTypeEnum] = Field(
None,
description="Grain boundary type.",
)
rotation_axis: Optional[List[int]] = Field(
None,
description="Rotation axis.",
)
gb_plane: Optional[List[int]] = Field(
None,
description="Grain boundary plane.",
)
rotation_angle: Optional[float] = Field(
None,
description="Rotation angle in degrees.",
)
gb_energy: Optional[float] = Field(
None,
description="Grain boundary energy in J/m^2.",
)
initial_structure: Optional[GrainBoundary] = Field(
None, description="Initial grain boundary structure."
)
final_structure: Optional[GrainBoundary] = Field(
None, description="Final grain boundary structure."
)
pretty_formula: Optional[str] = Field(
None, description="Reduced formula of the material."
)
w_sep: Optional[float] = Field(None, description="Work of separation in J/m^2.")
cif: Optional[str] = Field(None, description="CIF file of the structure.")
chemsys: Optional[str] = Field(
None, description="Dash-delimited string of elements in the material."
)
last_updated: Optional[datetime] = Field(
None,
description="Timestamp for the most recent calculation for this Material document.",
)
# Make sure that the datetime field is properly formatted
@field_validator("last_updated", mode="before")
@classmethod
def handle_datetime(cls, v):
return convert_datetime(cls, v)
|
