feat: reads potentions from ljc file
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@@ -1,3 +1,5 @@
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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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@@ -16,7 +18,7 @@ class DiceConfig(BaseModel):
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..., description="Number of processes to use for the DICE simulations"
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)
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ljname: str = Field(..., description="Name of the Lennard-Jones potential file")
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ljname: Path = Field(..., description="Name of the Lennard-Jones potential file")
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outname: str = Field(
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..., description="Name of the output file for the simulation results"
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)
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@@ -47,10 +49,13 @@ 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: str = Field(
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progname: Path = 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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"first", description="Method for initializing the random number generator"
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)
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seed: int = Field(default_factory=lambda: random.randint(0, 2**32 - 1), description="Seed for the random number generator")
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seed: int = Field(
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default_factory=lambda: int(1e6 * random.random()),
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description="Seed for the random number generator",
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)
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