diff --git a/.github/workflows/python-pypi-test-upload.yml b/.github/workflows/python-pypi-test-upload.yml deleted file mode 100644 index 456304f..0000000 --- a/.github/workflows/python-pypi-test-upload.yml +++ /dev/null @@ -1,35 +0,0 @@ -# This workflow will install Python dependencies, run tests and lint with a single version of Python -# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python - -name: Upload CrystalPol to PyPI Test - -on: - push: - branches: [ devel ] - -permissions: - contents: read - -jobs: - - pypi-upload-test: - - runs-on: ubuntu-latest - - steps: - - uses: actions/checkout@v3 - - name: Set up Python 3.8 - uses: actions/setup-python@v3 - with: - python-version: "3.8" - - name: Install dependencies - run: | - python -m pip install --upgrade pip poetry - python -m poetry install - - name: Test with unittest - run: | - python -m poetry run python -m unittest -v - - name: Upload Pip Package - run: | - python -m poetry config repositories.testpypi https://test.pypi.org/legacy/ - python -m poetry publish --build --username __token__ --password ${{secrets.PYPI_TEST_TOKEN}} --repository testpypi \ No newline at end of file diff --git a/.github/workflows/python-pypi-upload.yml b/.github/workflows/python-pypi-upload.yml deleted file mode 100644 index d0dfcbe..0000000 --- a/.github/workflows/python-pypi-upload.yml +++ /dev/null @@ -1,35 +0,0 @@ - # This workflow will install Python dependencies, run tests and lint with a single version of Python -# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python - -name: Upload CrystalPol to PyPI - -on: - push: - branches: [ main ] - -permissions: - contents: read - -jobs: - - pypi-upload: - - runs-on: ubuntu-latest - - steps: - - uses: actions/checkout@v3 - - name: Set up Python 3.8 - uses: actions/setup-python@v3 - with: - python-version: "3.8" - - name: Install dependencies - run: | - python -m pip install --upgrade pip poetry - python -m poetry install - - name: Test with unittest - run: | - python -m poetry run python -m unittest -v - - name: Upload Pip Package - run: | - python -m poetry config repositories.pypi https://upload.pypi.org/legacy/ - python -m poetry publish --build --username __token__ --password ${{secrets.PYPI_TOKEN}} --repository pypi \ No newline at end of file diff --git a/.github/workflows/python-test-and-build.yml b/.github/workflows/python-test-and-build.yml new file mode 100644 index 0000000..857101f --- /dev/null +++ b/.github/workflows/python-test-and-build.yml @@ -0,0 +1,65 @@ + # This workflow will install Python dependencies, run tests and lint with a single version of Python +# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python + +name: Upload DicePlayer to PyPI + +on: + push + +permissions: + contents: read + +jobs: + + test: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v3 + with: + fetch-depth: 0 + - name: Install poetry + run: pipx install poetry + + - name: Set up Python 3.10 + uses: actions/setup-python@v3 + with: + python-version: "3.10" + - name: Install dependencies + run: | + poetry self add "poetry-dynamic-versioning[plugin]" + if [ -f pyproject.toml ]; then poetry install; fi + - name: Run unittest + run: | + poetry run python -m unittest + + pypi-upload: + needs: [test] + if: startsWith(github.ref, 'refs/tags/v') + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v3 + with: + fetch-depth: 0 + - name: Install poetry + run: pipx install poetry + + - name: Set up Python 3.10 + uses: actions/setup-python@v3 + with: + python-version: "3.10" + - name: Install dependencies + run: | + poetry self add "poetry-dynamic-versioning[plugin]" + if [ -f pyproject.toml ]; then poetry install; fi + - name: Build Python Package + run: | + poetry build -f sdist + poetry install + echo "Builded DicePlayer - $(poetry version)" + - name: Configure PyPI + run: | + poetry config repositories.pypi https://upload.pypi.org/legacy/ + poetry config pypi-token.pypi ${{secrets.PYPI_TOKEN}} + - name: Upload Python Package + run: | + poetry publish --repository pypi \ No newline at end of file diff --git a/.github/workflows/python-tests.yml b/.github/workflows/python-tests.yml deleted file mode 100644 index 897e0fb..0000000 --- a/.github/workflows/python-tests.yml +++ /dev/null @@ -1,30 +0,0 @@ -# This workflow will install Python dependencies, run tests and lint with a single version of Python -# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python - -name: Python application - -on: - push - -permissions: - contents: read - -jobs: - - run-unitest: - - runs-on: ubuntu-latest - - steps: - - uses: actions/checkout@v2 - - name: Set up Python 3.8 - uses: actions/setup-python@v3 - with: - python-version: "3.8" - - name: Install dependencies - run: | - python -m pip install --upgrade pip poetry - python -m poetry install - - name: Test with unittest - run: | - poetry run python -m unittest -v \ No newline at end of file diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 754f2f8..176b4aa 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,12 +1,12 @@ repos: - repo: https://github.com/psf/black - rev: 23.3.0 + rev: 24.4.2 hooks: - id: black args: [--config=pyproject.toml] - repo: https://github.com/pycqa/isort - rev: 5.12.0 + rev: 5.13.2 hooks: - id: isort files: "\\.(py)$" diff --git a/diceplayer/__init__.py b/diceplayer/__init__.py index b8fea4a..904f49e 100644 --- a/diceplayer/__init__.py +++ b/diceplayer/__init__.py @@ -1,3 +1,7 @@ from diceplayer.shared.utils.logger import Logger +from importlib import metadata + +VERSION = metadata.version("diceplayer") + logger = Logger(__name__) diff --git a/diceplayer/__main__.py b/diceplayer/__main__.py index d07ccac..53480c8 100644 --- a/diceplayer/__main__.py +++ b/diceplayer/__main__.py @@ -1,14 +1,8 @@ -from diceplayer import logger +from diceplayer import VERSION, logger from diceplayer.player import Player -from diceplayer.shared.interface.dice_interface import DiceInterface import argparse import logging -import pickle -import sys -from pathlib import Path - -__VERSION = "v0.0.1" def main(): @@ -22,7 +16,7 @@ def main(): "-c", "--continue", dest="opt_continue", default=False, action="store_true" ) parser.add_argument( - "-v", "--version", action="version", version="diceplayer-" + __VERSION + "-v", "--version", action="version", version="diceplayer-" + VERSION ) parser.add_argument( "-i", diff --git a/diceplayer/player.py b/diceplayer/player.py index 021202e..5241093 100644 --- a/diceplayer/player.py +++ b/diceplayer/player.py @@ -1,4 +1,4 @@ -from diceplayer import logger +from diceplayer import VERSION, logger from diceplayer.shared.config.dice_config import DiceConfig from diceplayer.shared.config.gaussian_config import GaussianDTO from diceplayer.shared.config.player_config import PlayerConfig @@ -118,9 +118,9 @@ class Player: logger.info(f"{key} = {getattr(config, key)}") logger.info( - "##########################################################################################\n" - "############# Welcome to DICEPLAYER version 1.0 #############\n" - "##########################################################################################\n" + f"##########################################################################################\n" + f"############# Welcome to DICEPLAYER version {VERSION} #############\n" + f"##########################################################################################\n" ) logger.info("Your python version is {}\n".format(sys.version)) logger.info("Program started on {}\n".format(weekday_date_time())) diff --git a/diceplayer/shared/config/dice_config.py b/diceplayer/shared/config/dice_config.py index e74605b..e218f6d 100644 --- a/diceplayer/shared/config/dice_config.py +++ b/diceplayer/shared/config/dice_config.py @@ -1,8 +1,6 @@ from diceplayer.shared.utils.dataclass_protocol import Dataclass -from dacite import from_dict - -from dataclasses import dataclass +from dataclasses import dataclass, fields from typing import List @@ -47,5 +45,7 @@ class DiceConfig(Dataclass): ) @classmethod - def from_dict(cls, param: dict): - return from_dict(DiceConfig, param) + def from_dict(cls, params: dict): + params = {f.name: params[f.name] for f in fields(cls) if f.name in params} + + return cls(**params) diff --git a/diceplayer/shared/config/gaussian_config.py b/diceplayer/shared/config/gaussian_config.py index 930afc2..ec65059 100644 --- a/diceplayer/shared/config/gaussian_config.py +++ b/diceplayer/shared/config/gaussian_config.py @@ -1,8 +1,6 @@ from diceplayer.shared.utils.dataclass_protocol import Dataclass -from dacite import from_dict - -from dataclasses import dataclass +from dataclasses import dataclass, fields @dataclass @@ -26,5 +24,7 @@ class GaussianDTO(Dataclass): raise ValueError("Error: 'level' keyword not specified in config file.") @classmethod - def from_dict(cls, param: dict): - return from_dict(GaussianDTO, param) + def from_dict(cls, params: dict): + params = {f.name: params[f.name] for f in fields(cls) if f.name in params} + + return cls(**params) diff --git a/diceplayer/shared/config/player_config.py b/diceplayer/shared/config/player_config.py index 6cac4d2..288e689 100644 --- a/diceplayer/shared/config/player_config.py +++ b/diceplayer/shared/config/player_config.py @@ -2,9 +2,7 @@ from diceplayer.shared.config.dice_config import DiceConfig from diceplayer.shared.config.gaussian_config import GaussianDTO from diceplayer.shared.utils.dataclass_protocol import Dataclass -from dacite import from_dict - -from dataclasses import dataclass +from dataclasses import dataclass, fields @dataclass @@ -34,13 +32,15 @@ class PlayerConfig(Dataclass): self.altsteps = round(max(MIN_STEP, self.altsteps) / 1000) * 1000 @classmethod - def from_dict(cls, param: dict): - if param["dice"] is None: + def from_dict(cls, params: dict): + if params["dice"] is None: raise ValueError("Error: 'dice' keyword not specified in config file.") - param["dice"] = DiceConfig.from_dict(param["dice"]) + params["dice"] = DiceConfig.from_dict(params["dice"]) - if param["gaussian"] is None: + if params["gaussian"] is None: raise ValueError("Error: 'gaussian' keyword not specified in config file.") - param["gaussian"] = GaussianDTO.from_dict(param["gaussian"]) + params["gaussian"] = GaussianDTO.from_dict(params["gaussian"]) - return from_dict(PlayerConfig, param) + params = {f.name: params[f.name] for f in fields(cls) if f.name in params} + + return cls(**params) diff --git a/diceplayer/shared/environment/molecule.py b/diceplayer/shared/environment/molecule.py index 61dd8c2..e4003b4 100644 --- a/diceplayer/shared/environment/molecule.py +++ b/diceplayer/shared/environment/molecule.py @@ -1,15 +1,18 @@ from __future__ import annotations +from typing import TYPE_CHECKING + +if TYPE_CHECKING: + from nptyping import Float, NDArray, Shape + from diceplayer import logger from diceplayer.shared.environment.atom import Atom from diceplayer.shared.utils.misc import BOHR2ANG from diceplayer.shared.utils.ptable import ghost_number import numpy as np -from nptyping import Float, NDArray, Shape from numpy.linalg import linalg -import logging import math from copy import deepcopy from typing import Any, List, Tuple, Union diff --git a/poetry.lock b/poetry.lock index 8779026..7591818 100644 --- a/poetry.lock +++ b/poetry.lock @@ -1,10 +1,9 @@ -# This file is automatically @generated by Poetry 1.4.2 and should not be changed by hand. +# This file is automatically @generated by Poetry 1.8.3 and should not be changed by hand. 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diff --git a/tests/test_player.py b/tests/test_player.py index c793767..b53112b 100644 --- a/tests/test_player.py +++ b/tests/test_player.py @@ -1,4 +1,4 @@ -from diceplayer import logger +from diceplayer import VERSION, logger from diceplayer.player import Player from tests.mocks.mock_inputs import mock_open @@ -51,9 +51,10 @@ class TestPlayer(unittest.TestCase): self.assertTrue(mock_path.called) + @mock.patch("builtins.open", mock_open) + @mock.patch("diceplayer.player.VERSION", "test") @mock.patch("diceplayer.player.sys") @mock.patch("diceplayer.player.weekday_date_time") - @mock.patch("builtins.open", mock_open) def test_print_keywords(self, mock_date_func, mock_sys): player = Player("control.test.yml") @@ -64,7 +65,7 @@ class TestPlayer(unittest.TestCase): player.print_keywords() expected_output = [ - "INFO:diceplayer:##########################################################################################\n############# Welcome to DICEPLAYER version 1.0 #############\n##########################################################################################\n", + "INFO:diceplayer:##########################################################################################\n############# Welcome to DICEPLAYER version test #############\n##########################################################################################\n", "INFO:diceplayer:Your python version is TEST\n", "INFO:diceplayer:Program started on 00 Test 0000 at 00:00:00\n", "INFO:diceplayer:Environment variables:",