feat: better state_handler

diceplayer/config/__init__.py

@@ -0,0 +1,10 @@
+from .dice_config import DiceConfig
+from .gaussian_config import GaussianConfig
+from .player_config import PlayerConfig
+
+
+__all__ = [
+    "DiceConfig",
+    "GaussianConfig",
+    "PlayerConfig",
+]

diceplayer/config/dice_config.py

@@ -1,4 +1,4 @@
-from pydantic import BaseModel, Field
+from pydantic import BaseModel, Field, ConfigDict
 from typing_extensions import List, Literal
 
 
@@ -6,6 +6,9 @@ class DiceConfig(BaseModel):
     """
     Data Transfer Object for the Dice configuration.
     """
+    model_config = ConfigDict(
+        frozen=True,
+    )
 
     ljname: str = Field(..., description="Name of the Lennard-Jones potential file")
     outname: str = Field(

diceplayer/config/gaussian_config.py

@@ -1,4 +1,4 @@
-from pydantic import BaseModel, Field
+from pydantic import BaseModel, Field, ConfigDict
 from typing_extensions import Literal
 
 
@@ -6,6 +6,9 @@ class GaussianConfig(BaseModel):
     """
     Data Transfer Object for the Gaussian configuration.
     """
+    model_config = ConfigDict(
+        frozen=True,
+    )
 
     level: str = Field(..., description="Level of theory for the QM calculations")
     qmprog: Literal["g03", "g09", "g16"] = Field(

diceplayer/config/player_config.py

@@ -1,19 +1,23 @@
 from diceplayer.config.dice_config import DiceConfig
 from diceplayer.config.gaussian_config import GaussianConfig
 
-from pydantic import BaseModel, Field, model_validator
-from typing_extensions import Self
+from pydantic import BaseModel, Field, model_validator, ConfigDict
+from typing_extensions import Self, Any
 
 from pathlib import Path
 
 
 MIN_STEP = 20000
+STEP_INCREMENT = 1000
 
 
 class PlayerConfig(BaseModel):
     """
     Data Transfer Object for the player configuration.
     """
+    model_config = ConfigDict(
+        frozen=True,
+    )
 
     opt: bool = Field(..., description="Whether to perform geometry optimization")
     maxcyc: int = Field(
@@ -42,7 +46,9 @@ class PlayerConfig(BaseModel):
         "simfiles", description="Directory name for the simulation files"
     )
 
-    @model_validator(mode="after")
-    def validate_altsteps(self) -> Self:
-        self.altsteps = round(max(MIN_STEP, self.altsteps) / 1000) * 1000
-        return self
+    @model_validator(mode="before")
+    @staticmethod
+    def validate_altsteps(fields) -> dict[str, Any]:
+        altsteps = fields.pop("altsteps", MIN_STEP)
+        fields["altsteps"] = round(max(MIN_STEP, altsteps) / STEP_INCREMENT) * STEP_INCREMENT
+        return fields