50 lines
1.7 KiB
Python
50 lines
1.7 KiB
Python
from diceplayer.config.dice_config import DiceConfig
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from diceplayer.config.gaussian_config import GaussianConfig
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from diceplayer.shared.utils.dataclass_protocol import Dataclass
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from pydantic import BaseModel, Field, field_validator, model_validator
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from typing_extensions import Self
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from dataclasses import dataclass, fields
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from pathlib import Path
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MIN_STEP = 20000
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class PlayerConfig(BaseModel):
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"""
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Data Transfer Object for the player configuration.
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"""
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opt: bool = Field(..., description="Whether to perform geometry optimization")
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maxcyc: int = Field(
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..., description="Maximum number of cycles for the geometry optimization"
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)
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nprocs: int = Field(
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..., description="Number of processors to use for the QM calculations"
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)
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ncores: int = Field(
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..., description="Number of cores to use for the QM calculations"
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)
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dice: DiceConfig = Field(..., description="Dice configuration")
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gaussian: GaussianConfig = Field(..., description="Gaussian configuration")
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mem: int = Field(None, description="Memory configuration")
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switchcyc: int = Field(3, description="Switch cycle configuration")
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qmprog: str = Field("g16", description="QM program to use for the calculations")
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altsteps: int = Field(
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20000, description="Number of steps for the alternate simulation"
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)
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geoms_file: Path = Field(
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"geoms.xyz", description="File name for the geometries output"
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)
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simulation_dir: Path = Field(
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"simfiles", description="Directory name for the simulation files"
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)
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@model_validator(mode="after")
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def validate_altsteps(self) -> Self:
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self.altsteps = round(max(MIN_STEP, self.altsteps) / 1000) * 1000
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return self
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