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

diceplayer/player.py

@@ -1,4 +1,4 @@
-from diceplayer.config.player_config import PlayerConfig
+from diceplayer.config.player_config import PlayerConfig, RoutineType
 from diceplayer.logger import logger
 from diceplayer.state.state_handler import StateHandler
 from diceplayer.state.state_model import StateModel
@@ -14,17 +14,16 @@ class PlayerFlags(TypedDict):
 class Player:
     def __init__(self, config: PlayerConfig):
         self.config = config
+        self._state_handler = StateHandler(config.simulation_dir)
 
     def play(self, **flags: Unpack[PlayerFlags]):
-        state_handler = StateHandler(self.config.simulation_dir)
-
         if not flags["continuation"]:
             logger.info(
                 "Continuation flag is not set. Starting a new simulation and deleting any existing state."
             )
-            state_handler.delete()
+            self._state_handler.delete()
 
-        state = state_handler.get(self.config, force=flags["force"])
+        state = self._state_handler.get(self.config, force=flags["force"])
 
         if state is None:
             state = StateModel.from_config(self.config)
@@ -35,7 +34,36 @@ class Player:
             logger.info(
                 f"Starting cycle {state.current_cycle + 1} of {self.config.max_cyc}."
             )
+
+            step_directory = self.config.simulation_dir / f"{state.current_cycle::02d}"
+            if not step_directory.exists():
+                step_directory.mkdir(parents=True)
+
+            current_routine = self._fetch_current_routine(state.current_cycle)
+            if current_routine == RoutineType.CHARGE:
+                self._charge_opt_routine(state)
+            elif current_routine == RoutineType.GEOMETRY:
+                self._geometry_opt_routine(state)
+            else:
+                logger.error(f"Invalid routine type: {current_routine}")
+                return
+
             state.current_cycle += 1
-            state_handler.save(state)
+            self._state_handler.save(state)
 
         logger.info("Reached maximum number of cycles. Simulation complete.")
+
+    def _fetch_current_routine(self, current_cycle: int) -> RoutineType:
+        if self.config.type != RoutineType.BOTH:
+            return self.config.type
+
+        if current_cycle < self.config.switch_cyc:
+            return RoutineType.CHARGE
+
+        return RoutineType.GEOMETRY
+
+    def _charge_opt_routine(self, state: StateModel) -> None:
+        pass
+
+    def _geometry_opt_routine(self, state: StateModel) -> None:
+        pass