refactor: update Python version and optimize dice configuration parameters

tests/config/test_dice_config.py

@@ -6,7 +6,7 @@ import pytest
 class TestDiceConfig:
     def test_class_instantiation(self):
         dice_dto = DiceConfig(
-                nprocs=1,
+            nprocs=1,
             ljname="test",
             outname="test",
             dens=1.0,

tests/dice/test_dice_input.py

@@ -4,6 +4,7 @@ from diceplayer.dice.dice_input import (
     NPTTerConfig,
     NVTEqConfig,
     NVTTerConfig,
+    write_config,
 )
 
 import pytest
@@ -60,11 +61,7 @@ class TestDiceInput:
     def test_write_dice_config(self, player_config: PlayerConfig, tmp_path: Path):
         dice_input = NVTTerConfig.from_config(player_config)
 
-        output_file = tmp_path / "nvt_ter.inp"
+        output_file = tmp_path / dice_input.type
+        write_config(dice_input, tmp_path)
 
-        with open(output_file, "w") as file:
-            dice_input.write_dice_config(file)
-
-            assert output_file.exists()
-
-        print(output_file.read_text())
+        assert output_file.exists()

tests/utils/test_potential.py

@@ -1,36 +1,35 @@
-from pathlib import Path
-from typing import Any
-
-import pytest
-
 from diceplayer.config import PlayerConfig
 from diceplayer.environment import System
 from diceplayer.utils.potential import read_system_from_phb
 
+import pytest
+
 
 class TestPotential:
     @pytest.fixture
     def player_config(self) -> PlayerConfig:
-        return PlayerConfig.model_validate({
-            "type": "both",
-            "mem": 12,
-            "max_cyc": 100,
-            "switch_cyc": 50,
-            "ncores": 4,
-            "dice": {
-                "nprocs": 4,
-                "ljname": "phb.ljc.example",
-                "outname": "test",
-                "dens": 1.0,
-                "nmol": [12, 16],
-                "nstep": [1, 1],
-            },
-            "gaussian": {
-                "level": "test",
-                "qmprog": "g16",
-                "keywords": "test",
-            },
-        })
+        return PlayerConfig.model_validate(
+            {
+                "type": "both",
+                "mem": 12,
+                "max_cyc": 100,
+                "switch_cyc": 50,
+                "ncores": 4,
+                "dice": {
+                    "nprocs": 4,
+                    "ljname": "phb.ljc.example",
+                    "outname": "test",
+                    "dens": 1.0,
+                    "nmol": [12, 16],
+                    "nstep": [1, 1],
+                },
+                "gaussian": {
+                    "level": "test",
+                    "qmprog": "g16",
+                    "keywords": "test",
+                },
+            }
+        )
 
     def test_read_phb(self, player_config: PlayerConfig):
         system = read_system_from_phb(player_config)