refactor: update Python version and optimize dice configuration parameters

This commit is contained in:
2026-03-24 23:01:45 -03:00
parent 0763c4a9e1
commit 0470200d00
12 changed files with 228 additions and 233 deletions

View File

@@ -1,9 +1,8 @@
from pathlib import Path
from pydantic import BaseModel, ConfigDict, Field
from typing_extensions import Literal
import random
from pathlib import Path
class DiceConfig(BaseModel):
@@ -38,7 +37,7 @@ class DiceConfig(BaseModel):
)
irdf: int = Field(
0,
description="Flag for calculating radial distribution functions (0: no, 1: yes)",
description="Controls the interval of Monte Carlo steps at which configurations are used at computation of radial distribution functions",
)
vstep: int = Field(
5000, description="Frequency of volume change moves in NPT simulations"
@@ -49,7 +48,7 @@ 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: Path = Field(
progname: str = Field(
"dice", description="Name of the program to run the simulation"
)
randominit: str = Field(