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refactor: migrate pydantic from v1 to v2 #34

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refactor: migrate pydantic from v1 to v2 #34

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33 changes: 17 additions & 16 deletions chemicaljson.py
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Original file line number Diff line number Diff line change
@@ -1,8 +1,9 @@
from __future__ import annotations

import json
from typing import List, Optional

from pydantic.v1 import BaseModel, Field
from pydantic import BaseModel, Field


class Elements(BaseModel):
Expand Down Expand Up @@ -178,7 +179,7 @@ class UnitCell(BaseModel):
beta: float = Field(..., description="Unit cell beta angle (in degrees).")
gamma: float = Field(..., description="Unit cell gamma angle (in degrees).")
cellVectors: Optional[List[float]] = Field(
min_items=9, max_items=9, default_factory=lambda: [0.0 for _ in range(9)], description="Optional list of cell vectors (in Angstrom): [ x1, y1, z1, x2, y2, z2, ... ]"
min_length=9, max_length=9, default_factory=lambda: [0.0 for _ in range(9)], description="Optional list of cell vectors (in Angstrom): [ x1, y1, z1, x2, y2, z2, ... ]"
)


Expand All @@ -194,9 +195,9 @@ class Vibrations(BaseModel):
frequencies: List[float] = Field(... , description="List of frequencies (in cm-1) for the vibrations.")
intensities: List[float] = Field(... , description="List of IR intensities for the vibrations.")
eigenVectors: List[List[float]] = Field(..., description="List of eigenvectors (displacements in Angstroms) for the vibrations.")
ramanIntensities: Optional[List[float]]
symmetries: Optional[List[str]]
modes: Optional[List[int]]
ramanIntensities: Optional[List[float]] = None
symmetries: Optional[List[str]] = None
modes: Optional[List[int]] = None


class Enable(BaseModel):
Expand All @@ -205,21 +206,21 @@ class Enable(BaseModel):
Length of each much match the number of layers.
"""

ballAndStick: Optional[List[bool]] = Field(alias="Ball and Stick")
cartoons: Optional[List[bool]]
closeContacts: Optional[List[bool]] = Field(alias="Close Contacts")
labels: Optional[List[bool]]
licorice: Optional[List[bool]]
vanDerWaals: Optional[List[bool]] = Field(alias="Van der Waals")
wireframe: Optional[List[bool]]
ballAndStick: Optional[List[bool]] = Field(None, alias="Ball and Stick")
cartoons: Optional[List[bool]] = None
closeContacts: Optional[List[bool]] = Field(None, alias="Close Contacts")
labels: Optional[List[bool]] = None
licorice: Optional[List[bool]] = None
vanDerWaals: Optional[List[bool]] = Field(None, alias="Van der Waals")
wireframe: Optional[List[bool]] = None


class Settings(BaseModel):
"""Settings for the render types. (Optional)"""

ballAndStick: Optional[List[str]] = Field(alias="Ball and Stick", description="Settings for the Ball and Stick rendering type")
cartoons: Optional[List[str]]
wireframe: Optional[List[str]]
ballAndStick: Optional[List[str]] = Field(None, alias="Ball and Stick", description="Settings for the Ball and Stick rendering type")
cartoons: Optional[List[str]] = None
wireframe: Optional[List[str]] = None


class Layer(BaseModel):
Expand Down Expand Up @@ -273,5 +274,5 @@ class CJSONModel(BaseModel):

if __name__ == "__main__":
with open("cjson.schema", "w") as handle:
handle.write(CJSONModel.schema_json(indent=2))
handle.write(json.dumps(CJSONModel.model_json_schema(), indent=2))
handle.write("\n")
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