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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=45", "setuptools-scm[toml]>=6.2"]
build-backend = "setuptools.build_meta"
[project]
name = "protex"
authors = [
{name = "Marcus Wieder", email = "[email protected]"},
{name = "Florian Jörg"},
]
description = "Proton exchange using SAMS and openMM for ionic liquids"
readme = "README.md"
requires-python = ">=3.7"
keywords = ["molecular dynamics", "proton exchange"]
license = {text = "MIT"}
classifiers = [
"Programming Language :: Python :: 3",
]
#dependencies = [
# "requests",
# 'importlib-metadata; python_version<"3.8"',
#]
dynamic = ["version"]
[project.urls]
documentation = 'https://florianjoerg.github.io/protex'
repository = 'https://github.com/florianjoerg/protex'
[tool.setuptools]
packages = ["protex"]
[tool.setuptools_scm]
write_to = "protex/_version.py"
[tool.ruff]
select = [
# pyflakes
"F",
# pycodestyle
"E",
"W",
# isort
"I",
# pep8-naming
"N",
# pydocstyle
"D",
# pyupgrade
#"UP",
# flake8-2020
"YTT",
# flake8-annotations
# "ANN",
# flake8-bugbear
"B",
# flake8-builtins
"A",
# flake8-pytest-style
"PT",
# flake8-quotes
"Q",
# flake8-simplyfy
# "SIM",
# pylint
# "PLE", "PLR", "PLW",
]
ignore = [
# Never enforce `E501` (line length violations).
"E501",
# controversial
"B006",
# controversial
"B007",
# controversial
"B008",
# setattr is used to side-step mypy
"B009",
# getattr is used to side-step mypy
"B010",
# tests use assert False
"B011",
# tests use comparisons but not their returned value
"B015",
# false positives
"B019",
# Loop control variable overrides iterable it iterates
"B020",
# Function definition does not bind loop variable
"B023",
# Functions defined inside a loop must not use variables redefined in the loop
# "B301", # not yet implemented
"PLR0913", # too-many-arguments to function call
]
# Allow autofix for all enabled rules (when `--fix`) is provided.
fixable = ["A", "B", "C", "D", "E", "F", "I", ] # "PT", "Q"
# Do not fix unused import and unused variables
unfixable = ["F401", "F841"]
# Exclude a variety of commonly ignored directories.
exclude = [
".bzr",
".direnv",
".eggs",
".git",
".hg",
".mypy_cache",
".nox",
".pants.d",
".ruff_cache",
".svn",
".tox",
".venv",
"__pypackages__",
"_build",
"buck-out",
"build",
"dist",
"node_modules",
"venv",
]
# Same as Black.
line-length = 88
# Allow unused variables when underscore-prefixed.
dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$"
# Assume Python 3.11.
target-version = "py39"
[tool.ruff.per-file-ignores]
"protex/tests/*" = ["D103", "D100"] # docstring for function
[tool.ruff.pydocstyle]
convention = "numpy" # Accepts: "google", "numpy", or "pep257".
[tool.ruff.mccabe]
# Unlike Flake8, default to a complexity level of 10.
max-complexity = 10
[tool.ruff.isort]
known-first-party = []
[tool.coverage.run]
#branch = true
omit = ["*/tests/*", "protex/_version.py"]
#plugins = ["Cython.Coverage"]
#source = ["pandas"]
# [tool.coverage.report]
# ignore_errors = false
# show_missing = true
# omit = ["pandas/_version.py"]
# exclude_lines = [
# # Have to re-enable the standard pragma
# "pragma: no cover",
# # Don't complain about missing debug-only code:s
# "def __repr__",
# "if self.debug",
# # Don't complain if tests don't hit defensive assertion code:
# "raise AssertionError",
# "raise NotImplementedError",
# "AbstractMethodError",
# # Don't complain if non-runnable code isn't run:
# "if 0:",
# "if __name__ == .__main__.:",
# "if TYPE_CHECKING:",
# ]
# [tool.coverage.html]
# directory = "coverage_html_report"
[tool.pytest.ini_options]
log_cli = true
log_cli_level = "DEBUG"
log_cli_format = "%(message)s"
log_file = "protex/tests/pytest.log"
log_file_level = "DEBUG"
log_file_format = "%(asctime)s [%(levelname)8s] %(message)s (%(filename)s:%(lineno)s)"
log_file_date_format = "%Y-%m-%d %H:%M:%S"