feat: reads potentions from ljc file

This commit is contained in:
2026-03-16 01:24:01 -03:00
parent 30be88e6b4
commit 0763c4a9e1
19 changed files with 250 additions and 210 deletions

View File

@@ -1,3 +1,5 @@
from pathlib import Path
from pydantic import BaseModel, ConfigDict, Field
from typing_extensions import Literal
@@ -16,7 +18,7 @@ class DiceConfig(BaseModel):
..., description="Number of processes to use for the DICE simulations"
)
ljname: str = Field(..., description="Name of the Lennard-Jones potential file")
ljname: Path = Field(..., description="Name of the Lennard-Jones potential file")
outname: str = Field(
..., description="Name of the output file for the simulation results"
)
@@ -47,10 +49,13 @@ class DiceConfig(BaseModel):
isave: int = Field(1000, description="Frequency of saving the simulation results")
press: float = Field(1.0, description="Pressure of the system")
temp: float = Field(300.0, description="Temperature of the system")
progname: str = Field(
progname: Path = Field(
"dice", description="Name of the program to run the simulation"
)
randominit: str = Field(
"first", description="Method for initializing the random number generator"
)
seed: int = Field(default_factory=lambda: random.randint(0, 2**32 - 1), description="Seed for the random number generator")
seed: int = Field(
default_factory=lambda: int(1e6 * random.random()),
description="Seed for the random number generator",
)