29 lines
925 B
Python
29 lines
925 B
Python
from pydantic import BaseModel, Field, ConfigDict
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from typing_extensions import Literal
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class GaussianConfig(BaseModel):
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"""
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Data Transfer Object for the Gaussian configuration.
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"""
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model_config = ConfigDict(
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frozen=True,
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)
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level: str = Field(..., description="Level of theory for the QM calculations")
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qmprog: Literal["g03", "g09", "g16"] = Field(
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"g16", description="QM program to use for the calculations"
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)
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chgmult: list[int] = Field(
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default_factory=lambda: [0, 1],
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description="List of charge and multiplicity for the QM calculations",
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)
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pop: str = Field(
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"chelpg", description="Population analysis method for the QM calculations"
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)
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chg_tol: float = Field(0.01, description="Charge tolerance for the QM calculations")
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keywords: str = Field(
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None, description="Additional keywords for the QM calculations"
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)
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