feat: improved implementation and validations of configs

diceplayer/config/player_config.py

@@ -2,45 +2,48 @@ from diceplayer.config.dice_config import DiceConfig
 from diceplayer.config.gaussian_config import GaussianConfig
 from diceplayer.shared.utils.dataclass_protocol import Dataclass
 
+from pydantic import BaseModel, Field, field_validator, model_validator
+
 from dataclasses import dataclass, fields
+from pathlib import Path
+from typing import Self
+
+MIN_STEP = 20000
 
 
-@dataclass
-class PlayerConfig(Dataclass):
+class PlayerConfig(BaseModel):
     """
     Data Transfer Object for the player configuration.
     """
 
-    opt: bool
-    maxcyc: int
-    nprocs: int
-    ncores: int
+    opt: bool = Field(..., description="Whether to perform geometry optimization")
+    maxcyc: int = Field(
+        ..., description="Maximum number of cycles for the geometry optimization"
+    )
+    nprocs: int = Field(
+        ..., description="Number of processors to use for the QM calculations"
+    )
+    ncores: int = Field(
+        ..., description="Number of cores to use for the QM calculations"
+    )
 
-    dice: DiceConfig
-    gaussian: GaussianConfig
+    dice: DiceConfig = Field(..., description="Dice configuration")
+    gaussian: GaussianConfig = Field(..., description="Gaussian configuration")
 
-    mem: int = None
-    switchcyc: int = 3
-    qmprog: str = "g16"
-    altsteps: int = 20000
-    geoms_file = "geoms.xyz"
-    simulation_dir = "simfiles"
+    mem: int = Field(None, description="Memory configuration")
+    switchcyc: int = Field(3, description="Switch cycle configuration")
+    qmprog: str = Field("g16", description="QM program to use for the calculations")
+    altsteps: int = Field(
+        20000, description="Number of steps for the alternate simulation"
+    )
+    geoms_file: Path = Field(
+        "geoms.xyz", description="File name for the geometries output"
+    )
+    simulation_dir: Path = Field(
+        "simfiles", description="Directory name for the simulation files"
+    )
 
-    def __post_init__(self):
-        MIN_STEP = 20000
-        # altsteps value is always the nearest multiple of 1000
+    @model_validator(mode="after")
+    def validate_altsteps(self) -> Self:
         self.altsteps = round(max(MIN_STEP, self.altsteps) / 1000) * 1000
-
-    @classmethod
-    def from_dict(cls, params: dict):
-        if params["dice"] is None:
-            raise ValueError("Error: 'dice' keyword not specified in config file.")
-        params["dice"] = DiceConfig.model_validate(params["dice"])
-
-        if params["gaussian"] is None:
-            raise ValueError("Error: 'gaussian' keyword not specified in config file.")
-        params["gaussian"] = GaussianConfig.model_validate(params["gaussian"])
-
-        params = {f.name: params[f.name] for f in fields(cls) if f.name in params}
-
-        return cls(**params)
+        return self