pyproject.toml

[project]
name = "qtoolkit"
description = "QToolKit is a python wrapper interfacing with job queues (e.g. PBS, SLURM, ...)."
readme = "README.md"
keywords = []
license = { text = "modified BSD" }
authors = [
    { name = "David Waroquiers", email = "david.waroquiers@matgenix.com" },
]
dynamic = ["version"]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Information Technology",
    "Intended Audience :: Science/Research",
    "Intended Audience :: System Administrators",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.9",
    "Topic :: Other/Nonlisted Topic",
    "Topic :: Scientific/Engineering",
]
requires-python = ">=3.9"
dependencies = []

[project.optional-dependencies]
dev = ["pre-commit>=3.0.0"]
tests = [
    "monty>=2022.9.9",
    "pytest-cov==4.0.0",
    "pytest-mock==3.10.0",
    "pytest==7.2.1",
    "ruamel.yaml",
]
maintain = ["git-changelog>=0.6"]
docs = [
    "ipython!=8.1.0",
    "matplotlib",
    "pydata-sphinx-theme",
    "qtoolkit[remote,msonable]",
    "sphinx",
    "sphinx_design",
]
strict = []
remote = ["fabric>=3.0.0"]
msonable = ["monty>=2022.9.9"]

[project.urls]
homepage = "https://matgenix.github.io/qtoolkit/"
repository = "https://github.com/matgenix/qtoolkit"
documentation = "https://matgenix.github.io/qtoolkit/"
changelog = "https://matgenix.github.io/qtoolkit/changelog"

[tool.setuptools.package-data]
qtoolkit = ["py.typed"]

[build-system]
requires = ["setuptools >= 42", "versioningit  ~=  1.0", "wheel"]
build-backend = "setuptools.build_meta"

[tool.versioningit.vcs]
method = "git"
default-tag = "0.0.1"

[tool.ruff]
target-version = "py39"

[tool.ruff.lint]
select = ["ALL"]
ignore = [
    "ANN",     # TODO fix all ANN errors
    "ARG",     # TODO fix unused method argument
    "BLE001",
    "C901",    # function too complex
    "COM812",  # trailing comma missing
    "D",
    "D205",
    "DTZ",     # datetime-tz-now
    "E501",    # TODO fix line too long
    "EM",      # exception message must not use f-string literal
    "ERA001",  # found commented out code
    "FA100",   # TODO fix FA errors
    "FBT001",
    "FBT002",
    "FIX002",
    "G004",    # logging uses fstring
    "ISC001",
    "N802",    # TODO maybe fix these
    "PERF203", # try-except-in-loop
    "PGH003",
    "PLR0912", # too many branches
    "PLR0913", # too many arguments
    "PLR0915", # too many statements
    "PLR2004", # magic value used in comparison
    "PT004",   # pytest-missing-fixture-name-underscore
    "PT006",   # pytest-parametrize-names-wrong-type
    "PT013",   # pytest-incorrect-pytest-import
    "PTH",     # prefer Pathlib to os.path
    "RUF013",  # implicit-optional
    "SIM105",  # contextlib.suppress(Exception) instead of try-except
    "T201",    # print statement
    "TD",      # TODOs
    "TRY003",  # long message outside exception class
]
pydocstyle.convention = "numpy"
isort.known-first-party = ["qtoolkit"]
isort.split-on-trailing-comma = false

[tool.ruff.format]
docstring-code-format = true

[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"]
"**/tests/*" = ["INP001", "S101", "SLF001"]

[tool.mypy]
ignore_missing_imports = true
no_strict_optional = true

[tool.pytest.ini_options]
filterwarnings = [
    "ignore:.*POTCAR.*:UserWarning",
    "ignore:.*input structure.*:UserWarning",
    "ignore:.*is not gzipped.*:UserWarning",
    "ignore:.*magmom.*:UserWarning",
    "ignore::DeprecationWarning",
]

[tool.coverage.run]
include = ["src/*"]
parallel = true
branch = true

[tool.coverage.paths]
source = ["src/"]

[tool.coverage.report]
skip_covered = true
show_missing = true
exclude_lines = [
    '# pragma: no cover',
    '^\s*@overload( |$)',
    '^\s*assert False(,|$)',
    'if typing.TYPE_CHECKING:',
]