refactor: update Python version and optimize dice configuration parameters
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@@ -1,9 +1,8 @@
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from pathlib import Path
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from pydantic import BaseModel, ConfigDict, Field
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from typing_extensions import Literal
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import random
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from pathlib import Path
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class DiceConfig(BaseModel):
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@@ -38,7 +37,7 @@ class DiceConfig(BaseModel):
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)
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irdf: int = Field(
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0,
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description="Flag for calculating radial distribution functions (0: no, 1: yes)",
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description="Controls the interval of Monte Carlo steps at which configurations are used at computation of radial distribution functions",
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)
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vstep: int = Field(
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5000, description="Frequency of volume change moves in NPT simulations"
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@@ -49,7 +48,7 @@ class DiceConfig(BaseModel):
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isave: int = Field(1000, description="Frequency of saving the simulation results")
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press: float = Field(1.0, description="Pressure of the system")
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temp: float = Field(300.0, description="Temperature of the system")
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progname: Path = Field(
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progname: str = Field(
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"dice", description="Name of the program to run the simulation"
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)
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randominit: str = Field(
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