refactor: update imports and switch to pytest for testing

diceplayer/__main__.py

@@ -1,12 +1,12 @@
-import yaml
-
 from diceplayer.config.player_config import PlayerConfig
 from diceplayer.logger import logger
+from diceplayer.player import Player
+
+import yaml
 
 import argparse
 from importlib import metadata
 
-from diceplayer.player import Player
 
 VERSION = metadata.version("diceplayer")
 

diceplayer/environment/molecule.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
-from diceplayer.logger import logger
 from diceplayer.environment import Atom
+from diceplayer.logger import logger
 from diceplayer.utils.cache import invalidate_computed_properties
 from diceplayer.utils.misc import BOHR2ANG, EA_2_DEBYE
 from diceplayer.utils.ptable import GHOST_NUMBER

diceplayer/utils/logger.py

@@ -1,7 +1,9 @@
+from typing_extensions import TypeVar
+
 import logging
 import sys
 from pathlib import Path
-from typing_extensions import TypeVar
+
 
 H = TypeVar('H', bound=logging.Handler)
 

pyproject.toml

@@ -29,7 +29,8 @@ dev = [
     "black>=24.4.2",
     "pre-commit>=3.7.1",
     "poethepoet>=0.27.0",
-    "ruff>=0.15.2"
+    "ruff>=0.15.2",
+    "pytest>=9.0.2",
 ]
 
 

tests/config/test_dice_config.py

@@ -1,9 +1,9 @@
 from diceplayer.config.dice_config import DiceConfig
 
-import unittest
+import pytest
 
 
-class TestDiceDto(unittest.TestCase):
+class TestDiceConfig:
     def test_class_instantiation(self):
         dice_dto = DiceConfig(
             ljname="test",
@@ -13,10 +13,10 @@ class TestDiceDto(unittest.TestCase):
             nstep=[1, 1],
         )
 
-        self.assertIsInstance(dice_dto, DiceConfig)
+        assert isinstance(dice_dto, DiceConfig)
 
     def test_validate_jname(self):
-        with self.assertRaises(ValueError) as ex:
+        with pytest.raises(ValueError) as ex:
             DiceConfig(
                 ljname=None,
                 outname="test",
@@ -24,12 +24,11 @@ class TestDiceDto(unittest.TestCase):
                 nmol=[1],
                 nstep=[1, 1],
             )
-            self.assertEqual(
+
-                ex.exception, "Error: 'ljname' keyword not specified in config file"
+            assert ex.value == "Error: 'ljname' keyword not specified in config file"
-            )
 
     def test_validate_outname(self):
-        with self.assertRaises(ValueError) as ex:
+        with pytest.raises(ValueError) as ex:
             DiceConfig(
                 ljname="test",
                 outname=None,
@@ -37,12 +36,11 @@ class TestDiceDto(unittest.TestCase):
                 nmol=[1],
                 nstep=[1, 1],
             )
-            self.assertEqual(
+
-                ex.exception, "Error: 'outname' keyword not specified in config file"
+            assert ex.value == "Error: 'outname' keyword not specified in config file"
-            )
 
     def test_validate_dens(self):
-        with self.assertRaises(ValueError) as ex:
+        with pytest.raises(ValueError) as ex:
             DiceConfig(
                 ljname="test",
                 outname="test",
@@ -50,12 +48,11 @@ class TestDiceDto(unittest.TestCase):
                 nmol=[1],
                 nstep=[1, 1],
             )
-            self.assertEqual(
+
-                ex.exception, "Error: 'dens' keyword not specified in config file"
+            assert ex.value == "Error: 'dens' keyword not specified in config file"
-            )
 
     def test_validate_nmol(self):
-        with self.assertRaises(ValueError) as ex:
+        with pytest.raises(ValueError) as ex:
             DiceConfig(
                 ljname="test",
                 outname="test",
@@ -63,13 +60,11 @@ class TestDiceDto(unittest.TestCase):
                 nmol=0,
                 nstep=[1, 1],
             )
-            self.assertEqual(
+
-                ex.exception,
+            assert ex.value == "Error: 'nmol' keyword not specified in config file"
-                "Error: 'nmol' keyword not defined appropriately in config file",
-            )
 
     def test_validate_nstep(self):
-        with self.assertRaises(ValueError) as ex:
+        with pytest.raises(ValueError) as ex:
             DiceConfig(
                 ljname="test",
                 outname="test",
@@ -77,10 +72,8 @@ class TestDiceDto(unittest.TestCase):
                 nmol=[1],
                 nstep=0,
             )
-            self.assertEqual(
+
-                ex.exception,
+            assert ex.value == "Error: 'nstep' keyword not specified in config file"
-                "Error: 'nstep' keyword not defined appropriately in config file",
-            )
 
     def test_from_dict(self):
         dice_dto = DiceConfig.model_validate(
@@ -93,4 +86,4 @@ class TestDiceDto(unittest.TestCase):
             }
         )
 
-        self.assertIsInstance(dice_dto, DiceConfig)
+        assert isinstance(dice_dto, DiceConfig)

tests/config/test_gaussian_config.py

@@ -1,9 +1,9 @@
 from diceplayer.config.gaussian_config import GaussianConfig
 
-import unittest
+import pytest
 
 
-class TestGaussianDTO(unittest.TestCase):
+class TestGaussianConfig:
     def test_class_instantiation(self):
         gaussian_dto = GaussianConfig(
             level="test",
@@ -11,10 +11,10 @@ class TestGaussianDTO(unittest.TestCase):
             keywords="test",
         )
 
-        self.assertIsInstance(gaussian_dto, GaussianConfig)
+        assert isinstance(gaussian_dto, GaussianConfig)
 
     def test_is_valid_qmprog(self):
-        with self.assertRaises(ValueError):
+        with pytest.raises(ValueError):
             GaussianConfig(
                 level="test",
                 qmprog="test",
@@ -22,7 +22,7 @@ class TestGaussianDTO(unittest.TestCase):
             )
 
     def test_is_valid_level(self):
-        with self.assertRaises(ValueError):
+        with pytest.raises(ValueError):
             GaussianConfig(
                 level=None,
                 qmprog="g16",
@@ -38,8 +38,4 @@ class TestGaussianDTO(unittest.TestCase):
             }
         )
 
-        self.assertIsInstance(gaussian_dto, GaussianConfig)
+        assert isinstance(gaussian_dto, GaussianConfig)
-
-
-if __name__ == "__main__":
-    unittest.main()

tests/config/test_player_config.py

@@ -2,7 +2,7 @@ from diceplayer.config.dice_config import DiceConfig
 from diceplayer.config.gaussian_config import GaussianConfig
 from diceplayer.config.player_config import PlayerConfig
 
-import unittest
+import pytest
 
 
 def get_config_dict():
@@ -27,37 +27,41 @@ def get_config_dict():
     }
 
 
-class TestPlayerDTO(unittest.TestCase):
+class TestPlayerConfig:
-    def setUp(self) -> None:
+    @pytest.fixture
-        self.dice_dto = DiceConfig(
+    def dice_config(self):
+        return DiceConfig(
             ljname="test",
             outname="test",
             dens=1.0,
             nmol=[1],
             nstep=[1, 1],
         )
-        self.gaussian_dto = GaussianConfig(
+
+    @pytest.fixture
+    def gaussian_config(self):
+        return GaussianConfig(
             level="test",
             qmprog="g16",
             keywords="test",
         )
 
-    def test_class_instantiation(self):
+    def test_class_instantiation(self, dice_config, gaussian_config):
         player_dto = PlayerConfig(
             opt=True,
             mem=12,
             maxcyc=100,
             nprocs=4,
             ncores=4,
-            dice=self.dice_dto,
+            dice=dice_config,
-            gaussian=self.gaussian_dto,
+            gaussian=gaussian_config,
         )
 
-        self.assertIsInstance(player_dto, PlayerConfig)
+        assert isinstance(player_dto, PlayerConfig)
-        self.assertIsInstance(player_dto.dice, DiceConfig)
+        assert isinstance(player_dto.dice, DiceConfig)
-        self.assertIsInstance(player_dto.gaussian, GaussianConfig)
+        assert isinstance(player_dto.gaussian, GaussianConfig)
 
-    def test_min_altsteps(self):
+    def test_min_altsteps(self, dice_config, gaussian_config):
         player_dto = PlayerConfig(
             opt=True,
             mem=12,
@@ -65,19 +69,15 @@ class TestPlayerDTO(unittest.TestCase):
             nprocs=4,
             ncores=4,
             altsteps=100,
-            dice=self.dice_dto,
+            dice=dice_config,
-            gaussian=self.gaussian_dto,
+            gaussian=gaussian_config,
         )
 
-        self.assertEqual(player_dto.altsteps, 20000)
+        assert player_dto.altsteps == 20000
 
     def test_from_dict(self):
         player_dto = PlayerConfig.model_validate(get_config_dict())
 
-        self.assertIsInstance(player_dto, PlayerConfig)
+        assert isinstance(player_dto, PlayerConfig)
-        self.assertIsInstance(player_dto.dice, DiceConfig)
+        assert isinstance(player_dto.dice, DiceConfig)
-        self.assertIsInstance(player_dto.gaussian, GaussianConfig)
+        assert isinstance(player_dto.gaussian, GaussianConfig)
-
-
-if __name__ == "__main__":
-    unittest.main()

uv.lock

@@ -231,6 +231,7 @@ dev = [
     { name = "isort" },
     { name = "poethepoet" },
     { name = "pre-commit" },
+    { name = "pytest" },
     { name = "ruff" },
 ]
 
@@ -251,6 +252,7 @@ dev = [
     { name = "isort", specifier = ">=5.13.2" },
     { name = "poethepoet", specifier = ">=0.27.0" },
     { name = "pre-commit", specifier = ">=3.7.1" },
+    { name = "pytest", specifier = ">=9.0.2" },
     { name = "ruff", specifier = ">=0.15.2" },
 ]
 
@@ -263,6 +265,18 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/33/6b/e0547afaf41bf2c42e52430072fa5658766e3d65bd4b03a563d1b6336f57/distlib-0.4.0-py2.py3-none-any.whl", hash = "sha256:9659f7d87e46584a30b5780e43ac7a2143098441670ff0a49d5f9034c54a6c16", size = 469047, upload-time = "2025-07-17T16:51:58.613Z" },
 ]
 
+[[package]]
+name = "exceptiongroup"
+version = "1.3.1"
+source = { registry = "https://pypi.org/simple" }
+dependencies = [
+    { name = "typing-extensions", marker = "python_full_version < '3.11'" },
+]
+sdist = { url = "https://files.pythonhosted.org/packages/50/79/66800aadf48771f6b62f7eb014e352e5d06856655206165d775e675a02c9/exceptiongroup-1.3.1.tar.gz", hash = "sha256:8b412432c6055b0b7d14c310000ae93352ed6754f70fa8f7c34141f91c4e3219", size = 30371, upload-time = "2025-11-21T23:01:54.787Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/8a/0e/97c33bf5009bdbac74fd2beace167cab3f978feb69cc36f1ef79360d6c4e/exceptiongroup-1.3.1-py3-none-any.whl", hash = "sha256:a7a39a3bd276781e98394987d3a5701d0c4edffb633bb7a5144577f82c773598", size = 16740, upload-time = "2025-11-21T23:01:53.443Z" },
+]
+
 [[package]]
 name = "filelock"
 version = "3.24.3"
@@ -281,6 +295,15 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/b8/58/40fbbcefeda82364720eba5cf2270f98496bdfa19ea75b4cccae79c698e6/identify-2.6.16-py2.py3-none-any.whl", hash = "sha256:391ee4d77741d994189522896270b787aed8670389bfd60f326d677d64a6dfb0", size = 99202, upload-time = "2026-01-12T18:58:56.627Z" },
 ]
 
+[[package]]
+name = "iniconfig"
+version = "2.3.0"
+source = { registry = "https://pypi.org/simple" }
+sdist = { url = "https://files.pythonhosted.org/packages/72/34/14ca021ce8e5dfedc35312d08ba8bf51fdd999c576889fc2c24cb97f4f10/iniconfig-2.3.0.tar.gz", hash = "sha256:c76315c77db068650d49c5b56314774a7804df16fee4402c1f19d6d15d8c4730", size = 20503, upload-time = "2025-10-18T21:55:43.219Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/cb/b1/3846dd7f199d53cb17f49cba7e651e9ce294d8497c8c150530ed11865bb8/iniconfig-2.3.0-py3-none-any.whl", hash = "sha256:f631c04d2c48c52b84d0d0549c99ff3859c98df65b3101406327ecc7d53fbf12", size = 7484, upload-time = "2025-10-18T21:55:41.639Z" },
+]
+
 [[package]]
 name = "isort"
 version = "8.0.1"
@@ -491,6 +514,15 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/48/31/05e764397056194206169869b50cf2fee4dbbbc71b344705b9c0d878d4d8/platformdirs-4.9.2-py3-none-any.whl", hash = "sha256:9170634f126f8efdae22fb58ae8a0eaa86f38365bc57897a6c4f781d1f5875bd", size = 21168, upload-time = "2026-02-16T03:56:08.891Z" },
 ]
 
+[[package]]
+name = "pluggy"
+version = "1.6.0"
+source = { registry = "https://pypi.org/simple" }
+sdist = { url = "https://files.pythonhosted.org/packages/f9/e2/3e91f31a7d2b083fe6ef3fa267035b518369d9511ffab804f839851d2779/pluggy-1.6.0.tar.gz", hash = "sha256:7dcc130b76258d33b90f61b658791dede3486c3e6bfb003ee5c9bfb396dd22f3", size = 69412, upload-time = "2025-05-15T12:30:07.975Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/54/20/4d324d65cc6d9205fabedc306948156824eb9f0ee1633355a8f7ec5c66bf/pluggy-1.6.0-py3-none-any.whl", hash = "sha256:e920276dd6813095e9377c0bc5566d94c932c33b27a3e3945d8389c374dd4746", size = 20538, upload-time = "2025-05-15T12:30:06.134Z" },
+]
+
 [[package]]
 name = "poethepoet"
 version = "0.42.1"
@@ -654,6 +686,33 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/36/c7/cfc8e811f061c841d7990b0201912c3556bfeb99cdcb7ed24adc8d6f8704/pydantic_core-2.41.5-pp311-pypy311_pp73-win_amd64.whl", hash = "sha256:56121965f7a4dc965bff783d70b907ddf3d57f6eba29b6d2e5dabfaf07799c51", size = 2145302, upload-time = "2025-11-04T13:43:46.64Z" },
 ]
 
+[[package]]
+name = "pygments"
+version = "2.19.2"
+source = { registry = "https://pypi.org/simple" }
+sdist = { url = "https://files.pythonhosted.org/packages/b0/77/a5b8c569bf593b0140bde72ea885a803b82086995367bf2037de0159d924/pygments-2.19.2.tar.gz", hash = "sha256:636cb2477cec7f8952536970bc533bc43743542f70392ae026374600add5b887", size = 4968631, upload-time = "2025-06-21T13:39:12.283Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/c7/21/705964c7812476f378728bdf590ca4b771ec72385c533964653c68e86bdc/pygments-2.19.2-py3-none-any.whl", hash = "sha256:86540386c03d588bb81d44bc3928634ff26449851e99741617ecb9037ee5ec0b", size = 1225217, upload-time = "2025-06-21T13:39:07.939Z" },
+]
+
+[[package]]
+name = "pytest"
+version = "9.0.2"
+source = { registry = "https://pypi.org/simple" }
+dependencies = [
+    { name = "colorama", marker = "sys_platform == 'win32'" },
+    { name = "exceptiongroup", marker = "python_full_version < '3.11'" },
+    { name = "iniconfig" },
+    { name = "packaging" },
+    { name = "pluggy" },
+    { name = "pygments" },
+    { name = "tomli", marker = "python_full_version < '3.11'" },
+]
+sdist = { url = "https://files.pythonhosted.org/packages/d1/db/7ef3487e0fb0049ddb5ce41d3a49c235bf9ad299b6a25d5780a89f19230f/pytest-9.0.2.tar.gz", hash = "sha256:75186651a92bd89611d1d9fc20f0b4345fd827c41ccd5c299a868a05d70edf11", size = 1568901, upload-time = "2025-12-06T21:30:51.014Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/3b/ab/b3226f0bd7cdcf710fbede2b3548584366da3b19b5021e74f5bde2a8fa3f/pytest-9.0.2-py3-none-any.whl", hash = "sha256:711ffd45bf766d5264d487b917733b453d917afd2b0ad65223959f59089f875b", size = 374801, upload-time = "2025-12-06T21:30:49.154Z" },
+]
+
 [[package]]
 name = "python-discovery"
 version = "1.1.0"