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

@@ -0,0 +1,46 @@
+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
+
+
+@dataclass
+class PlayerConfig(Dataclass):
+    """
+    Data Transfer Object for the player configuration.
+    """
+
+    opt: bool
+    maxcyc: int
+    nprocs: int
+    ncores: int
+
+    dice: DiceConfig
+    gaussian: GaussianConfig
+
+    mem: int = None
+    switchcyc: int = 3
+    qmprog: str = "g16"
+    altsteps: int = 20000
+    geoms_file = "geoms.xyz"
+    simulation_dir = "simfiles"
+
+    def __post_init__(self):
+        MIN_STEP = 20000
+        # altsteps value is always the nearest multiple of 1000
+        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)