Implements More Tests and Begins Dice Refactor Implementation

diceplayer/shared/config/dice_dto.py

@@ -24,27 +24,27 @@ class DiceDTO(Dataclass):
 
     def __post_init__(self):
 
-        if self.ljname is None:
+        if not isinstance(self.ljname, str):
             raise ValueError(
                 "Error: 'ljname' keyword not specified in config file"
             )
 
-        if self.outname is None:
+        if not isinstance(self.outname, str):
             raise ValueError(
                 "Error: 'outname' keyword not specified in config file"
             )
 
-        if self.dens is None:
+        if not isinstance(self.dens, float):
             raise ValueError(
                 "Error: 'dens' keyword not specified in config file"
             )
 
-        if self.nmol == 0:
+        if not isinstance(self.nmol, list):
             raise ValueError(
                 "Error: 'nmol' keyword not defined appropriately in config file"
             )
 
-        if self.nstep == 0:
+        if not isinstance(self.nstep, list):
             raise ValueError(
                 "Error: 'nstep' keyword not defined appropriately in config file"
             )

diceplayer/shared/config/step_dto.py

@@ -0,0 +1,18 @@
+from diceplayer.shared.environment.molecule import Molecule
+
+from dataclasses import dataclass
+from typing import List
+
+
+@dataclass
+class StepDTO:
+    nprocs: int = None
+    ncores: int = None
+    altsteps: int = None
+    switchcyc: int = None
+    opt: str = None
+    nmol: List[int] = None
+    molecule: List[Molecule] = None
+
+    charges: List[float] = None
+    position: List[float] = None