Adds Formatter to Project

diceplayer/shared/config/dice_config.py

@@ -1,7 +1,8 @@
 from diceplayer.shared.utils.dataclass_protocol import Dataclass
 
-from dataclasses import dataclass
 from dacite import from_dict
+
+from dataclasses import dataclass
 from typing import List
 
 
@@ -10,6 +11,7 @@ class DiceConfig(Dataclass):
     """
     Data Transfer Object for the Dice configuration.
     """
+
     ljname: str
     outname: str
     dens: float
@@ -22,24 +24,17 @@ class DiceConfig(Dataclass):
     press: float = 1.0
     temp: float = 300.0
     progname: str = "dice"
-    randominit: str = 'first'
+    randominit: str = "first"
 
     def __post_init__(self):
-
         if not isinstance(self.ljname, str):
-            raise ValueError(
-                "Error: 'ljname' keyword not specified in config file"
-            )
+            raise ValueError("Error: 'ljname' keyword not specified in config file")
 
         if not isinstance(self.outname, str):
-            raise ValueError(
-                "Error: 'outname' keyword not specified in config file"
-            )
+            raise ValueError("Error: 'outname' keyword not specified in config file")
 
         if not isinstance(self.dens, float):
-            raise ValueError(
-                "Error: 'dens' keyword not specified in config file"
-            )
+            raise ValueError("Error: 'dens' keyword not specified in config file")
 
         if not isinstance(self.nmol, list):
             raise ValueError(

diceplayer/shared/config/gaussian_config.py

@@ -1,31 +1,29 @@
 from diceplayer.shared.utils.dataclass_protocol import Dataclass
 
-from dataclasses import dataclass
 from dacite import from_dict
 
+from dataclasses import dataclass
+
 
 @dataclass
 class GaussianDTO(Dataclass):
     """
     Data Transfer Object for the Gaussian configuration.
     """
+
     level: str
     qmprog: str
 
     chgmult = [0, 1]
-    pop: str = 'chelpg'
+    pop: str = "chelpg"
     chg_tol: float = 0.01
     keywords: str = None
 
     def __post_init__(self):
         if self.qmprog not in ("g03", "g09", "g16"):
-            raise ValueError(
-                "Error: invalid qmprog value."
-            )
+            raise ValueError("Error: invalid qmprog value.")
         if self.level is None:
-            raise ValueError(
-                "Error: 'level' keyword not specified in config file."
-            )
+            raise ValueError("Error: 'level' keyword not specified in config file.")
 
     @classmethod
     def from_dict(cls, param: dict):

diceplayer/shared/config/player_config.py

@@ -1,9 +1,10 @@
-from diceplayer.shared.utils.dataclass_protocol import Dataclass
-from diceplayer.shared.config.gaussian_config import GaussianDTO
 from diceplayer.shared.config.dice_config import DiceConfig
+from diceplayer.shared.config.gaussian_config import GaussianDTO
+from diceplayer.shared.utils.dataclass_protocol import Dataclass
+
+from dacite import from_dict
 
 from dataclasses import dataclass
-from dacite import from_dict
 
 
 @dataclass
@@ -11,6 +12,7 @@ class PlayerConfig(Dataclass):
     """
     Data Transfer Object for the player configuration.
     """
+
     opt: bool
     maxcyc: int
     nprocs: int
@@ -21,10 +23,10 @@ class PlayerConfig(Dataclass):
 
     mem: int = None
     switchcyc: int = 3
-    qmprog: str = 'g16'
+    qmprog: str = "g16"
     altsteps: int = 20000
-    geoms_file = 'geoms.xyz'
-    simulation_dir = 'simfiles'
+    geoms_file = "geoms.xyz"
+    simulation_dir = "simfiles"
 
     def __post_init__(self):
         MIN_STEP = 20000
@@ -33,16 +35,12 @@ class PlayerConfig(Dataclass):
 
     @classmethod
     def from_dict(cls, param: dict):
-        if param['dice'] is None:
-            raise ValueError(
-                "Error: 'dice' keyword not specified in config file."
-            )
-        param['dice'] = DiceConfig.from_dict(param['dice'])
+        if param["dice"] is None:
+            raise ValueError("Error: 'dice' keyword not specified in config file.")
+        param["dice"] = DiceConfig.from_dict(param["dice"])
 
-        if param['gaussian'] is None:
-            raise ValueError(
-                "Error: 'gaussian' keyword not specified in config file."
-            )
-        param['gaussian'] = GaussianDTO.from_dict(param['gaussian'])
+        if param["gaussian"] is None:
+            raise ValueError("Error: 'gaussian' keyword not specified in config file.")
+        param["gaussian"] = GaussianDTO.from_dict(param["gaussian"])
 
         return from_dict(PlayerConfig, param)