feat: improved implementation and validations of configs

diceplayer/config/dice_config.py

@@ -1,7 +1,7 @@
-from pydantic import BaseModel, Field
-
 from diceplayer.shared.utils.dataclass_protocol import Dataclass
 
+from pydantic import BaseModel, Field
+
 from dataclasses import dataclass, fields
 from typing import List, Literal
 
@@ -12,16 +12,33 @@ class DiceConfig(BaseModel):
     """
 
     ljname: str = Field(..., description="Name of the Lennard-Jones potential file")
-    outname: str = Field(..., description="Name of the output file for the simulation results")
+    outname: str = Field(
+        ..., description="Name of the output file for the simulation results"
+    )
     dens: float = Field(..., description="Density of the system")
-    nmol: List[int] = Field(..., description="List of the number of molecules for each component")
-    nstep: List[int] = Field(..., description="List of the number of steps for each component", min_length=2, max_length=3)
+    nmol: List[int] = Field(
+        ..., description="List of the number of molecules for each component"
+    )
+    nstep: List[int] = Field(
+        ...,
+        description="List of the number of steps for each component",
+        min_length=2,
+        max_length=3,
+    )
 
-    upbuf: int = Field(360, description="Buffer size for the potential energy calculations")
-    combrule: Literal["+", "*"] = Field("*", description="Combination rule for the Lennard-Jones potential")
+    upbuf: int = Field(
+        360, description="Buffer size for the potential energy calculations"
+    )
+    combrule: Literal["+", "*"] = Field(
+        "*", description="Combination rule for the Lennard-Jones potential"
+    )
     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("dice", description="Name of the program to run the simulation")
-    randominit: str = Field("first", description="Method for initializing the random number generator")
+    progname: str = 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 | None = Field(None, description="Seed for the random number generator")