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

tests/config/test_player_config.py

@@ -1,56 +1,62 @@
 from diceplayer.config.dice_config import DiceConfig
 from diceplayer.config.gaussian_config import GaussianConfig
-from diceplayer.config.player_config import PlayerConfig
+from diceplayer.config.player_config import PlayerConfig, RoutineType
 
 import pytest
 
+from typing import Any
 
-def get_config_dict():
-    return {
-        "opt": True,
-        "mem": 12,
-        "maxcyc": 100,
-        "nprocs": 4,
-        "ncores": 4,
-        "dice": {
+
+class TestPlayerConfig:
+    @pytest.fixture
+    def dice_payload(self) -> dict[str, Any]:
+        return {
             "ljname": "test",
             "outname": "test",
             "dens": 1.0,
             "nmol": [1],
             "nstep": [1, 1],
-        },
-        "gaussian": {
+        }
+
+    @pytest.fixture
+    def gaussian_payload(self) -> dict[str, Any]:
+        return {
             "level": "test",
             "qmprog": "g16",
             "keywords": "test",
-        },
-    }
-
-
-class TestPlayerConfig:
-    @pytest.fixture
-    def dice_config(self):
-        return DiceConfig(
-            ljname="test",
-            outname="test",
-            dens=1.0,
-            nmol=[1],
-            nstep=[1, 1],
-        )
+        }
 
     @pytest.fixture
-    def gaussian_config(self):
-        return GaussianConfig(
-            level="test",
-            qmprog="g16",
-            keywords="test",
-        )
+    def player_payload(
+        self, dice_payload: dict[str, Any], gaussian_payload: dict[str, Any]
+    ) -> dict[str, Any]:
+        return {
+            "type": "both",
+            "mem": 12,
+            "max_cyc": 100,
+            "switch_cyc": 50,
+            "nprocs": 4,
+            "ncores": 4,
+            "dice": dice_payload,
+            "gaussian": gaussian_payload,
+        }
 
-    def test_class_instantiation(self, dice_config, gaussian_config):
+    @pytest.fixture
+    def dice_config(self, dice_payload: dict[str, Any]) -> DiceConfig:
+        return DiceConfig.model_validate(dice_payload)
+
+    @pytest.fixture
+    def gaussian_config(self, gaussian_payload: dict[str, Any]):
+        return GaussianConfig.model_validate(gaussian_payload)
+
+    def test_class_instantiation(
+        self, dice_config: DiceConfig, gaussian_config: GaussianConfig
+    ):
         player_dto = PlayerConfig(
-            opt=True,
+            type=RoutineType.BOTH,
             mem=12,
-            maxcyc=100,
+            max_cyc=100,
+            switch_cyc=50,
             nprocs=4,
             ncores=4,
             dice=dice_config,
@@ -61,22 +67,25 @@ class TestPlayerConfig:
         assert isinstance(player_dto.dice, DiceConfig)
         assert isinstance(player_dto.gaussian, GaussianConfig)
 
-    def test_min_altsteps(self, dice_config, gaussian_config):
+    def test_min_altsteps(
+        self, dice_config: DiceConfig, gaussian_config: GaussianConfig
+    ):
         player_dto = PlayerConfig(
-            opt=True,
+            type=RoutineType.BOTH,
             mem=12,
-            maxcyc=100,
+            max_cyc=100,
+            switch_cyc=50,
             nprocs=4,
             ncores=4,
-            altsteps=100,
+            altsteps=0,
             dice=dice_config,
             gaussian=gaussian_config,
         )
 
         assert player_dto.altsteps == 20000
 
-    def test_from_dict(self):
-        player_dto = PlayerConfig.model_validate(get_config_dict())
+    def test_from_dict(self, player_payload: dict[str, Any]):
+        player_dto = PlayerConfig.model_validate(player_payload)
 
         assert isinstance(player_dto, PlayerConfig)
         assert isinstance(player_dto.dice, DiceConfig)