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

tests/dice/test_dice_input.py

@@ -0,0 +1,65 @@
+from pathlib import Path
+
+from diceplayer.config import PlayerConfig
+from diceplayer.dice.dice_input import NVTEqConfig, NVTTerConfig, NPTTerConfig, NPTEqConfig
+
+import pytest
+
+
+class TestDiceInput:
+    @pytest.fixture
+    def player_config(self) -> PlayerConfig:
+        return PlayerConfig.model_validate(
+            {
+                "type": "both",
+                "mem": 12,
+                "max_cyc": 100,
+                "switch_cyc": 50,
+                "nprocs": 4,
+                "ncores": 4,
+                "dice": {
+                    "ljname": "test",
+                    "outname": "test",
+                    "dens": 1.0,
+                    "nmol": [1],
+                    "nstep": [1, 1],
+                },
+                "gaussian": {
+                    "level": "test",
+                    "qmprog": "g16",
+                    "keywords": "test",
+                },
+            }
+        )
+
+    def test_generate_nvt_ter_input(self, player_config: PlayerConfig):
+        dice_input = NVTTerConfig.from_config(player_config)
+
+        assert isinstance(dice_input, NVTTerConfig)
+
+    def test_generate_nvt_eq_input(self, player_config: PlayerConfig):
+        dice_input = NVTEqConfig.from_config(player_config)
+
+        assert isinstance(dice_input, NVTEqConfig)
+
+    def test_generate_npt_ter_input(self, player_config: PlayerConfig):
+        dice_input = NPTTerConfig.from_config(player_config)
+
+        assert isinstance(dice_input, NPTTerConfig)
+
+    def test_generate_npt_eq_input(self, player_config: PlayerConfig):
+        dice_input = NPTEqConfig.from_config(player_config)
+
+        assert isinstance(dice_input, NPTEqConfig)
+
+    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"
+
+        with open(output_file, "w") as file:
+            dice_input.write_dice_config(file)
+
+            assert output_file.exists()
+
+        print(output_file.read_text())