chore: fixes tests

diceplayer/config/dice_config.py

@@ -0,0 +1,27 @@
+from pydantic import BaseModel, Field
+
+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+
+from dataclasses import dataclass, fields
+from typing import List, Literal
+
+
+class DiceConfig(BaseModel):
+    """
+    Data Transfer Object for the Dice configuration.
+    """
+
+    ljname: str = Field(..., description="Name of the Lennard-Jones potential file")
+    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)
+
+    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")
+    seed: int | None = Field(None, description="Seed for the random number generator")

diceplayer/config/gaussian_config.py

@@ -0,0 +1,21 @@
+from typing import Literal
+
+from pydantic import BaseModel, Field
+
+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+
+from dataclasses import dataclass, fields
+
+
+class GaussianConfig(BaseModel):
+    """
+    Data Transfer Object for the Gaussian configuration.
+    """
+
+    level: str = Field(..., description="Level of theory for the QM calculations")
+    qmprog: Literal["g03", "g09", "g16"] = Field("g16", description="QM program to use for the calculations")
+
+    chgmult: list[int] = Field(default_factory=lambda: [0, 1], description="List of charge and multiplicity for the QM calculations")
+    pop: str = Field("chelpg", description="Population analysis method for the QM calculations")
+    chg_tol: float = Field(0.01, description="Charge tolerance for the QM calculations")
+    keywords: str = Field(None, description="Additional keywords for the QM calculations")

diceplayer/config/player_config.py

@@ -1,5 +1,5 @@
-from diceplayer.shared.config.dice_config import DiceConfig
-from diceplayer.shared.config.gaussian_config import GaussianDTO
+from diceplayer.config.dice_config import DiceConfig
+from diceplayer.config.gaussian_config import GaussianConfig
 from diceplayer.shared.utils.dataclass_protocol import Dataclass
 
 from dataclasses import dataclass, fields
@@ -17,7 +17,7 @@ class PlayerConfig(Dataclass):
     ncores: int
 
     dice: DiceConfig
-    gaussian: GaussianDTO
+    gaussian: GaussianConfig
 
     mem: int = None
     switchcyc: int = 3
@@ -35,11 +35,11 @@ class PlayerConfig(Dataclass):
     def from_dict(cls, params: dict):
         if params["dice"] is None:
             raise ValueError("Error: 'dice' keyword not specified in config file.")
-        params["dice"] = DiceConfig.from_dict(params["dice"])
+        params["dice"] = DiceConfig.model_validate(params["dice"])
 
         if params["gaussian"] is None:
             raise ValueError("Error: 'gaussian' keyword not specified in config file.")
-        params["gaussian"] = GaussianDTO.from_dict(params["gaussian"])
+        params["gaussian"] = GaussianConfig.model_validate(params["gaussian"])
 
         params = {f.name: params[f.name] for f in fields(cls) if f.name in params}
 

diceplayer/player.py

@@ -1,7 +1,9 @@
+from pydantic import BaseModel
+
 from diceplayer import VERSION, logger
-from diceplayer.shared.config.dice_config import DiceConfig
-from diceplayer.shared.config.gaussian_config import GaussianDTO
-from diceplayer.shared.config.player_config import PlayerConfig
+from diceplayer.config.dice_config import DiceConfig
+from diceplayer.config.gaussian_config import GaussianConfig
+from diceplayer.config.player_config import PlayerConfig
 from diceplayer.shared.environment.atom import Atom
 from diceplayer.shared.environment.molecule import Molecule
 from diceplayer.shared.environment.system import System
@@ -16,7 +18,6 @@ import yaml
 import os
 import pickle
 import sys
-from dataclasses import fields
 from pathlib import Path
 from typing import Tuple, Type
 
@@ -108,14 +109,16 @@ class Player:
         geoms_file_path.touch()
 
     def print_keywords(self) -> None:
-        def log_keywords(config: Dataclass, dto: Type[Dataclass]):
-            for key in sorted(list(map(lambda f: f.name, fields(dto)))):
-                if getattr(config, key) is not None:
-                    if isinstance(getattr(config, key), list):
-                        string = " ".join(str(x) for x in getattr(config, key))
-                        logger.info(f"{key} = [ {string} ]")
-                    else:
-                        logger.info(f"{key} = {getattr(config, key)}")
+        def log_keywords(config: BaseModel):
+            for key, value in sorted(config.model_dump().items()):
+                if value is None:
+                    continue
+                if isinstance(value, list):
+                    string = " ".join(str(x) for x in value)
+                    logger.info(f"{key} = [ {string} ]")
+                else:
+                    logger.info(f"{key} = {value}")
+
 
         logger.info(
             f"##########################################################################################\n"
@@ -138,7 +141,7 @@ class Player:
             "------------------------------------------------------------------------------------------\n"
         )
 
-        log_keywords(self.config.dice, DiceConfig)
+        log_keywords(self.config.dice)
 
         logger.info(
             "------------------------------------------------------------------------------------------\n"
@@ -146,7 +149,7 @@ class Player:
             "------------------------------------------------------------------------------------------\n"
         )
 
-        log_keywords(self.config.gaussian, GaussianDTO)
+        log_keywords(self.config.gaussian)
 
         logger.info("\n")
 

diceplayer/shared/config/dice_config.py

@@ -1,51 +0,0 @@
-from diceplayer.shared.utils.dataclass_protocol import Dataclass
-
-from dataclasses import dataclass, fields
-from typing import List
-
-
-@dataclass
-class DiceConfig(Dataclass):
-    """
-    Data Transfer Object for the Dice configuration.
-    """
-
-    ljname: str
-    outname: str
-    dens: float
-    nmol: List[int]
-    nstep: List[int]
-
-    upbuf = 360
-    combrule = "*"
-    isave: int = 1000
-    press: float = 1.0
-    temp: float = 300.0
-    progname: str = "dice"
-    randominit: str = "first"
-
-    def __post_init__(self):
-        if not isinstance(self.ljname, str):
-            raise ValueError("Error: 'ljname' keyword not specified in config file")
-
-        if not isinstance(self.outname, str):
-            raise ValueError("Error: 'outname' keyword not specified in config file")
-
-        if not isinstance(self.dens, float):
-            raise ValueError("Error: 'dens' keyword not specified in config file")
-
-        if not isinstance(self.nmol, list):
-            raise ValueError(
-                "Error: 'nmol' keyword not defined appropriately in config file"
-            )
-
-        if not isinstance(self.nstep, list) or len(self.nstep) not in (2, 3):
-            raise ValueError(
-                "Error: 'nstep' keyword not defined appropriately in config file"
-            )
-
-    @classmethod
-    def from_dict(cls, params: dict):
-        params = {f.name: params[f.name] for f in fields(cls) if f.name in params}
-
-        return cls(**params)

diceplayer/shared/config/gaussian_config.py

@@ -1,30 +0,0 @@
-from diceplayer.shared.utils.dataclass_protocol import Dataclass
-
-from dataclasses import dataclass, fields
-
-
-@dataclass
-class GaussianDTO(Dataclass):
-    """
-    Data Transfer Object for the Gaussian configuration.
-    """
-
-    level: str
-    qmprog: str
-
-    chgmult = [0, 1]
-    pop: str = "chelpg"
-    chg_tol: float = 0.01
-    keywords: str = None
-
-    def __post_init__(self):
-        if self.qmprog not in ("g03", "g09", "g16"):
-            raise ValueError("Error: invalid qmprog value.")
-        if self.level is None:
-            raise ValueError("Error: 'level' keyword not specified in config file.")
-
-    @classmethod
-    def from_dict(cls, params: dict):
-        params = {f.name: params[f.name] for f in fields(cls) if f.name in params}
-
-        return cls(**params)

diceplayer/shared/interface/__interface.py

@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-from diceplayer.shared.config.player_config import PlayerConfig
+from diceplayer.config.player_config import PlayerConfig
 from diceplayer.shared.environment.system import System
 
 from abc import ABC, abstractmethod

diceplayer/shared/interface/dice_interface.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 from diceplayer import logger
-from diceplayer.shared.config.player_config import PlayerConfig
+from diceplayer.config.player_config import PlayerConfig
 from diceplayer.shared.environment.system import System
 from diceplayer.shared.interface import Interface
 

diceplayer/shared/interface/gaussian_interface.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 from diceplayer import logger
-from diceplayer.shared.config.player_config import PlayerConfig
+from diceplayer.config.player_config import PlayerConfig
 from diceplayer.shared.environment.atom import Atom
 from diceplayer.shared.environment.molecule import Molecule
 from diceplayer.shared.environment.system import System