refactor: restructure dice environment handling and update Python version requirement

tests/_assets/__init__.py

@@ -0,0 +1,4 @@
+from pathlib import Path
+
+
+ASSETS_DIR = Path(__file__).parent

tests/dice/test_dice_handler.py

@@ -0,0 +1,92 @@
+from diceplayer.config import DiceConfig, GaussianConfig, PlayerConfig
+from diceplayer.dice.dice_handler import DiceHandler
+from diceplayer.dice.dice_wrapper import DiceWrapper
+from diceplayer.state.state_model import StateModel
+from diceplayer.utils.potential import read_system_from_phb
+from tests._assets import ASSETS_DIR
+
+import pytest
+
+from pathlib import Path
+
+
+class TestDiceHandler:
+    @pytest.fixture
+    def working_directory(self) -> Path:
+        return ASSETS_DIR
+
+    @pytest.fixture
+    def player_config(self, working_directory: Path) -> PlayerConfig:
+        return PlayerConfig(
+            type="both",
+            mem=12,
+            max_cyc=100,
+            switch_cyc=50,
+            ncores=4,
+            dice=DiceConfig(
+                nprocs=4,
+                ljname=working_directory / "phb.ljc",
+                outname="test",
+                dens=1.0,
+                nmol=[1, 200],
+                nstep=[1000, 1000],
+            ),
+            gaussian=GaussianConfig(
+                level="test",
+                qmprog="g16",
+                keywords="test",
+            ),
+        )
+
+    @pytest.fixture
+    def state_model(self, player_config: PlayerConfig) -> StateModel:
+        return StateModel(
+            config=player_config,
+            system=read_system_from_phb(player_config),
+            current_cycle=0,
+        )
+
+    @pytest.fixture
+    def dice_wrapper(
+        self, player_config: PlayerConfig, working_directory: Path
+    ) -> DiceWrapper:
+        return DiceWrapper(player_config.dice, working_directory)
+
+    @pytest.fixture
+    def dice_handler(self, tmp_path) -> DiceHandler:
+        return DiceHandler(tmp_path)
+
+    def test_filter_environment_sites(
+        self,
+        dice_handler: DiceHandler,
+        dice_wrapper: DiceWrapper,
+        state_model: StateModel,
+    ) -> None:
+        environment = dice_wrapper.parse_results()[0]
+
+        filtered_environment = dice_handler._filter_environment_sites(
+            state_model, environment
+        )
+
+        assert len(filtered_environment) < environment.number_of_sites
+
+    def test_aggregate_results(
+        self,
+        dice_handler: DiceHandler,
+        dice_wrapper: DiceWrapper,
+        state_model: StateModel,
+    ) -> None:
+        environments = dice_wrapper.parse_results()
+
+        picked_environments = [
+            dice_handler._filter_environment_sites(state_model, env)
+            for env in environments
+        ]
+
+        aggregated_environment = dice_handler._aggregate_results(
+            state_model, picked_environments
+        )
+
+        assert len(aggregated_environment) == sum(
+            len(env) for env in picked_environments
+        )

tests/dice/test_dice_wrapper.py

@@ -0,0 +1,38 @@
+from diceplayer.config import DiceConfig
+from diceplayer.dice.dice_wrapper import DiceEnvironment, DiceWrapper
+from tests._assets import ASSETS_DIR
+
+import pytest
+
+from pathlib import Path
+
+
+class TestDiceWrapper:
+    @pytest.fixture(autouse=True)
+    def dice_config(self) -> DiceConfig:
+        return DiceConfig.model_validate(
+            {
+                "nprocs": 4,
+                "ljname": "test",
+                "outname": "test",
+                "dens": 1.0,
+                "nmol": [1],
+                "nstep": [1, 1],
+            }
+        )
+
+    @pytest.fixture(autouse=True)
+    def working_directory(self) -> Path:
+        return ASSETS_DIR
+
+    @pytest.fixture(autouse=True)
+    def dice_wrapper(
+        self, dice_config: DiceConfig, working_directory: Path
+    ) -> DiceWrapper:
+        return DiceWrapper(dice_config, working_directory)
+
+    def test_parse_results(self, dice_wrapper: DiceWrapper) -> None:
+        results = dice_wrapper.parse_results()
+
+        assert isinstance(results, list)
+        assert all(isinstance(env, DiceEnvironment) for env in results)