chore: fixes tests

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/config/player_config.py

@@ -1,46 +0,0 @@
-from diceplayer.shared.config.dice_config import DiceConfig
-from diceplayer.shared.config.gaussian_config import GaussianDTO
-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: GaussianDTO
-
-    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.from_dict(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 = {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