Implements Refactoring in Player Class and Initial Working Version

diceplayer/shared/config/dice_config.py

@@ -6,7 +6,7 @@ from typing import List
 
 
 @dataclass
-class DiceDTO(Dataclass):
+class DiceConfig(Dataclass):
     """
     Data Transfer Object for the Dice configuration.
     """
@@ -53,4 +53,4 @@ class DiceDTO(Dataclass):
 
     @classmethod
     def from_dict(cls, param: dict):
-        return from_dict(DiceDTO, param)
+        return from_dict(DiceConfig, param)

diceplayer/shared/config/gaussian_config.py

@@ -11,10 +11,11 @@ class GaussianDTO(Dataclass):
     """
     level: str
     qmprog: str
-    keywords: 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"):

diceplayer/shared/config/player_config.py

@@ -0,0 +1,47 @@
+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+from diceplayer.shared.config.gaussian_config import GaussianDTO
+from diceplayer.shared.config.dice_config import DiceConfig
+
+from dataclasses import dataclass
+from dacite import from_dict
+
+
+@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
+    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, param: dict):
+        if param['dice'] is None:
+            raise ValueError(
+                "Error: 'dice' keyword not specified in config file."
+            )
+        param['dice'] = DiceConfig.from_dict(param['dice'])
+
+        if param['gaussian'] is None:
+            raise ValueError(
+                "Error: 'gaussian' keyword not specified in config file."
+            )
+        param['gaussian'] = GaussianDTO.from_dict(param['gaussian'])
+
+        return from_dict(PlayerConfig, param)

diceplayer/shared/config/player_dto.py

@@ -1,28 +0,0 @@
-from diceplayer.shared.utils.dataclass_protocol import Dataclass
-
-from dataclasses import dataclass
-from dacite import from_dict
-
-
-@dataclass
-class PlayerDTO(Dataclass):
-    """
-    Data Transfer Object for the player configuration.
-    """
-    opt: bool
-    maxcyc: int
-    nprocs: int
-    ncores: int
-
-    qmprog: str = 'g16'
-    altsteps: int = 20000
-    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, param: dict):
-        return from_dict(PlayerDTO, param)

diceplayer/shared/config/step_dto.py

@@ -1,22 +0,0 @@
-from diceplayer.shared.environment.molecule import Molecule
-from diceplayer.shared.config.player_dto import PlayerDTO
-
-from dataclasses import dataclass
-from typing import List
-
-
-@dataclass
-class StepDTO:
-    """
-    Data Transfer Object for the step configuration.
-    """
-    ncores: int
-    nprocs: int
-    simulation_dir: str
-
-    altsteps: int
-
-    nmol: List[int] = None
-    molecule: List[Molecule] = None
-    charges: List[float] = None
-    position: List[float] = None