feat: improves and initilize player pipeline

diceplayer/config/dice_config.py

@@ -1,11 +1,12 @@
-from pydantic import BaseModel, Field, ConfigDict
-from typing_extensions import List, Literal
+from pydantic import BaseModel, ConfigDict, Field
+from typing_extensions import Literal
 
 
 class DiceConfig(BaseModel):
     """
     Data Transfer Object for the Dice configuration.
     """
+
     model_config = ConfigDict(
         frozen=True,
     )
@@ -15,10 +16,10 @@ class DiceConfig(BaseModel):
         ..., description="Name of the output file for the simulation results"
     )
     dens: float = Field(..., description="Density of the system")
-    nmol: List[int] = Field(
+    nmol: list[int] = Field(
         ..., description="List of the number of molecules for each component"
     )
-    nstep: List[int] = Field(
+    nstep: list[int] = Field(
         ...,
         description="List of the number of steps for each component",
         min_length=2,

diceplayer/config/gaussian_config.py

@@ -1,4 +1,4 @@
-from pydantic import BaseModel, Field, ConfigDict
+from pydantic import BaseModel, ConfigDict, Field
 from typing_extensions import Literal
 
 
@@ -6,14 +6,15 @@ class GaussianConfig(BaseModel):
     """
     Data Transfer Object for the Gaussian configuration.
     """
+
     model_config = ConfigDict(
         frozen=True,
     )
 
-    level: str = Field(..., description="Level of theory for the QM calculations")
     qmprog: Literal["g03", "g09", "g16"] = Field(
         "g16", description="QM program to use for the calculations"
     )
+    level: str = Field(..., description="Level of theory for the QM calculations")
 
     chgmult: list[int] = Field(
         default_factory=lambda: [0, 1],
@@ -23,6 +24,6 @@ class GaussianConfig(BaseModel):
         "chelpg", description="Population analysis method for the QM calculations"
     )
     chg_tol: float = Field(0.01, description="Charge tolerance for the QM calculations")
-    keywords: str = Field(
+    keywords: str | None = Field(
         None, description="Additional keywords for the QM calculations"
     )

diceplayer/config/player_config.py

@@ -1,9 +1,10 @@
 from diceplayer.config.dice_config import DiceConfig
 from diceplayer.config.gaussian_config import GaussianConfig
 
-from pydantic import BaseModel, Field, model_validator, ConfigDict
-from typing_extensions import Self, Any
+from pydantic import BaseModel, ConfigDict, Field, model_validator
+from typing_extensions import Any
 
+from enum import Enum
 from pathlib import Path
 
 
@@ -11,18 +12,28 @@ MIN_STEP = 20000
 STEP_INCREMENT = 1000
 
 
+class RoutineType(str, Enum):
+    CHARGE = "charge"
+    GEOMETRY = "geometry"
+    BOTH = "both"
+
+
 class PlayerConfig(BaseModel):
     """
     Data Transfer Object for the player configuration.
     """
+
     model_config = ConfigDict(
         frozen=True,
     )
 
-    opt: bool = Field(..., description="Whether to perform geometry optimization")
-    maxcyc: int = Field(
-        ..., description="Maximum number of cycles for the geometry optimization"
+    type: RoutineType = Field(..., description="Type of simulation to perform")
+    max_cyc: int = Field(
+        ..., description="Maximum number of cycles for the geometry optimization", gt=0
     )
+    switch_cyc: int = Field(..., description="Switch cycle configuration")
+
+    mem: int = Field(None, description="Memory configuration")
     nprocs: int = Field(
         ..., description="Number of processors to use for the QM calculations"
     )
@@ -33,22 +44,37 @@ class PlayerConfig(BaseModel):
     dice: DiceConfig = Field(..., description="Dice configuration")
     gaussian: GaussianConfig = Field(..., description="Gaussian configuration")
 
-    mem: int = Field(None, description="Memory configuration")
-    switchcyc: int = Field(3, description="Switch cycle configuration")
-    qmprog: str = Field("g16", description="QM program to use for the calculations")
     altsteps: int = Field(
         20000, description="Number of steps for the alternate simulation"
     )
     geoms_file: Path = Field(
-        "geoms.xyz", description="File name for the geometries output"
+        Path("geoms.xyz"), description="File name for the geometries output"
     )
     simulation_dir: Path = Field(
-        "simfiles", description="Directory name for the simulation files"
+        Path("simfiles"), description="Directory name for the simulation files"
     )
 
     @model_validator(mode="before")
     @staticmethod
     def validate_altsteps(fields) -> dict[str, Any]:
         altsteps = fields.pop("altsteps", MIN_STEP)
-        fields["altsteps"] = round(max(MIN_STEP, altsteps) / STEP_INCREMENT) * STEP_INCREMENT
+        fields["altsteps"] = (
+            round(max(MIN_STEP, altsteps) / STEP_INCREMENT) * STEP_INCREMENT
+        )
+        return fields
+
+    @model_validator(mode="before")
+    @staticmethod
+    def validate_switch_cyc(fields: dict[str, Any]) -> dict[str, Any]:
+        max_cyc = int(fields.get("max_cyc", 0))
+        switch_cyc = int(fields.get("switch_cyc", max_cyc))
+
+        if fields.get("type") == "both" and not switch_cyc < max_cyc:
+            raise ValueError("switch_cyc must be less than max_cyc when type='both'.")
+
+        if fields.get("type") != "both" and switch_cyc != max_cyc:
+            raise ValueError(
+                "switch_cyc must be equal to max_cyc when type is not 'both'."
+            )
+
         return fields