feat: add dice input generation and player routines for NVT/NPT simulations

diceplayer/config/dice_config.py

@@ -29,6 +29,13 @@ class DiceConfig(BaseModel):
     upbuf: int = Field(
         360, description="Buffer size for the potential energy calculations"
     )
+    irdf: int = Field(
+        0,
+        description="Flag for calculating radial distribution functions (0: no, 1: yes)",
+    )
+    vstep: int = Field(
+        5000, description="Frequency of volume change moves in NPT simulations"
+    )
     combrule: Literal["+", "*"] = Field(
         "*", description="Combination rule for the Lennard-Jones potential"
     )

diceplayer/config/player_config.py

@@ -20,7 +20,20 @@ class RoutineType(str, Enum):
 
 class PlayerConfig(BaseModel):
     """
-    Data Transfer Object for the player configuration.
+    Configuration for DICEPlayer simulations.
+
+    Attributes:
+        type: Type of simulation to perform (charge, geometry, or both).
+        max_cyc: Maximum number of cycles for the geometry optimization.
+        switch_cyc: Cycle at which to switch from charge to geometry optimization (if type is "both").
+        mem: Memory configuration for QM calculations.
+        nprocs: Number of processors to use for QM calculations.
+        ncores: Number of cores to use for QM calculations.
+        dice: Configuration parameters specific to DICE simulations.
+        gaussian: Configuration parameters specific to Gaussian calculations.
+        altsteps: Number of steps for the alternate simulation (default: 20000).
+        geoms_file: File name for the geometries output (default: "geoms.xyz").
+        simulation_dir: Directory name for the simulation files (default: "simfiles").
     """
 
     model_config = ConfigDict(