feat: improved implementation and validations of configs

tests/config/test_dice_dto.py

@@ -0,0 +1,96 @@
+from diceplayer.config.dice_config import DiceConfig
+
+import unittest
+
+
+class TestDiceDto(unittest.TestCase):
+    def test_class_instantiation(self):
+        dice_dto = DiceConfig(
+            ljname="test",
+            outname="test",
+            dens=1.0,
+            nmol=[1],
+            nstep=[1, 1],
+        )
+
+        self.assertIsInstance(dice_dto, DiceConfig)
+
+    def test_validate_jname(self):
+        with self.assertRaises(ValueError) as ex:
+            DiceConfig(
+                ljname=None,
+                outname="test",
+                dens=1.0,
+                nmol=[1],
+                nstep=[1, 1],
+            )
+            self.assertEqual(
+                ex.exception, "Error: 'ljname' keyword not specified in config file"
+            )
+
+    def test_validate_outname(self):
+        with self.assertRaises(ValueError) as ex:
+            DiceConfig(
+                ljname="test",
+                outname=None,
+                dens=1.0,
+                nmol=[1],
+                nstep=[1, 1],
+            )
+            self.assertEqual(
+                ex.exception, "Error: 'outname' keyword not specified in config file"
+            )
+
+    def test_validate_dens(self):
+        with self.assertRaises(ValueError) as ex:
+            DiceConfig(
+                ljname="test",
+                outname="test",
+                dens=None,
+                nmol=[1],
+                nstep=[1, 1],
+            )
+            self.assertEqual(
+                ex.exception, "Error: 'dens' keyword not specified in config file"
+            )
+
+    def test_validate_nmol(self):
+        with self.assertRaises(ValueError) as ex:
+            DiceConfig(
+                ljname="test",
+                outname="test",
+                dens=1.0,
+                nmol=0,
+                nstep=[1, 1],
+            )
+            self.assertEqual(
+                ex.exception,
+                "Error: 'nmol' keyword not defined appropriately in config file",
+            )
+
+    def test_validate_nstep(self):
+        with self.assertRaises(ValueError) as ex:
+            DiceConfig(
+                ljname="test",
+                outname="test",
+                dens=1.0,
+                nmol=[1],
+                nstep=0,
+            )
+            self.assertEqual(
+                ex.exception,
+                "Error: 'nstep' keyword not defined appropriately in config file",
+            )
+
+    def test_from_dict(self):
+        dice_dto = DiceConfig.model_validate(
+            {
+                "ljname": "test",
+                "outname": "test",
+                "dens": 1.0,
+                "nmol": [1],
+                "nstep": [1, 1],
+            }
+        )
+
+        self.assertIsInstance(dice_dto, DiceConfig)

tests/config/test_gaussian_dto.py

@@ -0,0 +1,45 @@
+from diceplayer.config.gaussian_config import GaussianConfig
+
+import unittest
+
+
+class TestGaussianDTO(unittest.TestCase):
+    def test_class_instantiation(self):
+        gaussian_dto = GaussianConfig(
+            level="test",
+            qmprog="g16",
+            keywords="test",
+        )
+
+        self.assertIsInstance(gaussian_dto, GaussianConfig)
+
+    def test_is_valid_qmprog(self):
+        with self.assertRaises(ValueError):
+            gaussian_dto = GaussianConfig(
+                level="test",
+                qmprog="test",
+                keywords="test",
+            )
+
+    def test_is_valid_level(self):
+        with self.assertRaises(ValueError):
+            gaussian_dto = GaussianConfig(
+                level=None,
+                qmprog="g16",
+                keywords="test",
+            )
+
+    def test_from_dict(self):
+        gaussian_dto = GaussianConfig.model_validate(
+            {
+                "level": "test",
+                "qmprog": "g16",
+                "keywords": "test",
+            }
+        )
+
+        self.assertIsInstance(gaussian_dto, GaussianConfig)
+
+
+if __name__ == "__main__":
+    unittest.main()

tests/config/test_player_dto.py

@@ -0,0 +1,83 @@
+from diceplayer.config.dice_config import DiceConfig
+from diceplayer.config.gaussian_config import GaussianConfig
+from diceplayer.config.player_config import PlayerConfig
+
+import unittest
+
+
+def get_config_dict():
+    return {
+        "opt": True,
+        "mem": 12,
+        "maxcyc": 100,
+        "nprocs": 4,
+        "ncores": 4,
+        "dice": {
+            "ljname": "test",
+            "outname": "test",
+            "dens": 1.0,
+            "nmol": [1],
+            "nstep": [1, 1],
+        },
+        "gaussian": {
+            "level": "test",
+            "qmprog": "g16",
+            "keywords": "test",
+        },
+    }
+
+
+class TestPlayerDTO(unittest.TestCase):
+    def setUp(self) -> None:
+        self.dice_dto = DiceConfig(
+            ljname="test",
+            outname="test",
+            dens=1.0,
+            nmol=[1],
+            nstep=[1, 1],
+        )
+        self.gaussian_dto = GaussianConfig(
+            level="test",
+            qmprog="g16",
+            keywords="test",
+        )
+
+    def test_class_instantiation(self):
+        player_dto = PlayerConfig(
+            opt=True,
+            mem=12,
+            maxcyc=100,
+            nprocs=4,
+            ncores=4,
+            dice=self.dice_dto,
+            gaussian=self.gaussian_dto,
+        )
+
+        self.assertIsInstance(player_dto, PlayerConfig)
+        self.assertIsInstance(player_dto.dice, DiceConfig)
+        self.assertIsInstance(player_dto.gaussian, GaussianConfig)
+
+    def test_min_altsteps(self):
+        player_dto = PlayerConfig(
+            opt=True,
+            mem=12,
+            maxcyc=100,
+            nprocs=4,
+            ncores=4,
+            altsteps=100,
+            dice=self.dice_dto,
+            gaussian=self.gaussian_dto,
+        )
+
+        self.assertEqual(player_dto.altsteps, 20000)
+
+    def test_from_dict(self):
+        player_dto = PlayerConfig.model_validate(get_config_dict())
+
+        self.assertIsInstance(player_dto, PlayerConfig)
+        self.assertIsInstance(player_dto.dice, DiceConfig)
+        self.assertIsInstance(player_dto.gaussian, GaussianConfig)
+
+
+if __name__ == "__main__":
+    unittest.main()