Finishes DiceInterface Refactoring and Continues Tests Implementation

diceplayer/shared/config/dice_dto.py

@@ -7,10 +7,11 @@ from typing import List
 
 @dataclass
 class DiceDTO(Dataclass):
-
+    """
+    Data Transfer Object for the Dice configuration.
+    """
     ljname: str
     outname: str
-    ncores: int
     dens: float
     nmol: List[int]
     nstep: List[int]
@@ -20,6 +21,7 @@ class DiceDTO(Dataclass):
     isave: int = 1000
     press: float = 1.0
     temp: float = 300.0
+    progname: str = "dice"
     randominit: str = 'first'
 
     def __post_init__(self):
@@ -44,7 +46,7 @@ class DiceDTO(Dataclass):
                 "Error: 'nmol' keyword not defined appropriately in config file"
             )
 
-        if not isinstance(self.nstep, list):
+        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"
             )

diceplayer/shared/config/gaussian_dto.py

@@ -6,6 +6,9 @@ from dacite import from_dict
 
 @dataclass
 class GaussianDTO(Dataclass):
+    """
+    Data Transfer Object for the Gaussian configuration.
+    """
     level: str
     qmprog: str
     keywords: str

diceplayer/shared/config/player_dto.py

@@ -6,9 +6,13 @@ 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

diceplayer/shared/config/step_dto.py

@@ -1,4 +1,5 @@
 from diceplayer.shared.environment.molecule import Molecule
+from diceplayer.shared.config.player_dto import PlayerDTO
 
 from dataclasses import dataclass
 from typing import List
@@ -6,13 +7,16 @@ from typing import List
 
 @dataclass
 class StepDTO:
-    nprocs: int = None
-    ncores: int = None
-    altsteps: int = None
-    switchcyc: int = None
-    opt: str = None
+    """
+    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
+    position: List[float] = None