HideyoshiNakazone/DicePlayer
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refactor: update imports and switch to pytest for testing

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This commit is contained in:
Vitor Hideyoshi
2026-03-01 11:52:30 -03:00
parent c59f0d6516
commit 11ff4c0c21
8 changed files with 116 additions and 65 deletions
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6
diceplayer/__main__.py
View File

@@ -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")

2
diceplayer/environment/molecule.py
View File

@@ -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

4
diceplayer/utils/logger.py
View File

@@ -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)

5
pyproject.toml
View File

@@ -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",
]
@@ -79,4 +80,4 @@ lines-after-imports = 2
[tool.pyright]
venvPath = "."
venv = ".venv"
venv = ".venv"

45
tests/config/test_dice_dto.py → tests/config/test_dice_config.py
View File

@@ -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,
"Error: 'nmol' keyword not defined appropriately in config file",
)
assert ex.value == "Error: 'nmol' keyword not specified 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,
"Error: 'nstep' keyword not defined appropriately in config file",
)
assert ex.value == "Error: 'nstep' keyword not specified 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)

16
tests/config/test_gaussian_dto.py → tests/config/test_gaussian_config.py
View File

@@ -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)
if __name__ == "__main__":
unittest.main()
assert isinstance(gaussian_dto, GaussianConfig)

44
tests/config/test_player_dto.py → tests/config/test_player_config.py
View File

@@ -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):
def setUp(self) -> None:
self.dice_dto = DiceConfig(
class TestPlayerConfig:
@pytest.fixture
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,
gaussian=self.gaussian_dto,
dice=dice_config,
gaussian=gaussian_config,
)
self.assertIsInstance(player_dto, PlayerConfig)
self.assertIsInstance(player_dto.dice, DiceConfig)
self.assertIsInstance(player_dto.gaussian, GaussianConfig)
assert isinstance(player_dto, PlayerConfig)
assert isinstance(player_dto.dice, DiceConfig)
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,
gaussian=self.gaussian_dto,
dice=dice_config,
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)
self.assertIsInstance(player_dto.dice, DiceConfig)
self.assertIsInstance(player_dto.gaussian, GaussianConfig)
if __name__ == "__main__":
unittest.main()
assert isinstance(player_dto, PlayerConfig)
assert isinstance(player_dto.dice, DiceConfig)
assert isinstance(player_dto.gaussian, GaussianConfig)

59
uv.lock generated
View File

@@ -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 = [
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@@ -281,6 +295,15 @@ wheels = [
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@@ -491,6 +514,15 @@ wheels = [
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@@ -654,6 +686,33 @@ wheels = [
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