pyproject.toml

[build-system]
requires = ["setuptools >= 42", "versioningit >= 1,< 4", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "jobflow"
description = "jobflow is a library for writing computational workflows"
readme = "README.md"
keywords = ["high-throughput", "workflow"]
license = { text = "modified BSD" }
authors = [{ name = "Alex Ganose", email = "a.ganose@imperial.ac.uk" }]
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 :: 3.9",
    "Topic :: Database :: Front-Ends",
    "Topic :: Other/Nonlisted Topic",
    "Topic :: Scientific/Engineering",
]
requires-python = ">=3.9"
dependencies = [
    "PyYAML",
    "maggma>=0.57.0",
    "monty>=2023.9.25",
    "networkx",
    "pydantic-settings>=2.0.3",
    "pydantic>=2.0.1",
    "pydash",
]

[project.optional-dependencies]
ulid = ["python-ulid"]
docs = [
    "autodoc_pydantic==2.1.0",
    "furo==2024.8.6",
    "ipython==8.30.0",
    "myst_parser==4.0.0",
    "nbsphinx==0.9.5",
    "sphinx-copybutton==0.5.2",
    "sphinx==8.1.3",
]
dev = ["pre-commit>=2.12.1", "typing_extensions; python_version < '3.11'"]
tests = ["moto==4.2.13", "pytest-cov==6.0.0", "pytest==8.3.4"]
vis = ["matplotlib", "pydot"]
fireworks = ["FireWorks"]
strict = [
    "FireWorks==2.0.3",
    "PyYAML==6.0.2",
    "maggma==0.70.0",
    "matplotlib==3.9.3",
    "monty==2024.10.21",
    "moto==4.2.13",
    "networkx==3.2.1",
    "pydantic-settings==2.6.1",
    "pydantic==2.10.3",
    "pydash==8.0.4",
    "pydot==2.0.0",
    "python-ulid==3.0.0",
    "typing-extensions==4.12.2",
]

[project.urls]
homepage = "https://materialsproject.github.io/jobflow/"
repository = "https://github.com/materialsproject/jobflow"
documentation = "https://materialsproject.github.io/jobflow/"
changelog = "https://github.com/materialsproject/jobflow/blob/main/CHANGELOG.md"

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

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

[tool.flake8]
max-line-length = 88
max-doc-length = 88
select = "C, E, F, W, B"
extend-ignore = "E203, W503, E501, F401, RST21"
min-python-version = "3.9.0"
docstring-convention = "numpy"
rst-roles = "class, func, ref, obj"

[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 = [
    '^\s*@overload( |$)',
    '^\s*assert False(,|$)',
    'if TYPE_CHECKING:',
    'if typing.TYPE_CHECKING:',
]

[tool.ruff]
target-version = "py39"
output-format = "concise"

[tool.ruff.lint]
select = [
    "B",      # flake8-bugbear
    "C4",     # flake8-comprehensions
    "D",      # pydocstyle
    "E",      # pycodestyle error
    "EXE",    # flake8-executable
    "F",      # pyflakes
    "FA",     # flake8-future-annotations
    "FBT003", # boolean-positional-value-in-call
    "FLY",    # flynt
    "I",      # isort
    "ICN",    # flake8-import-conventions
    "ISC",    # flake8-implicit-str-concat
    "PD",     # pandas-vet
    "PERF",   # perflint
    "PIE",    # flake8-pie
    "PL",     # pylint
    "PT",     # flake8-pytest-style
    "PYI",    # flakes8-pyi
    "Q",      # flake8-quotes
    "RET",    # flake8-return
    "RSE",    # flake8-raise
    "RUF",    # Ruff-specific rules
    "SIM",    # flake8-simplify
    "SLOT",   # flake8-slots
    "TCH",    # flake8-type-checking
    "TID",    # flake8-tidy-imports
    "UP",     # pyupgrade
    "W",      # pycodestyle warning
    "YTT",    # flake8-2020
]
ignore = [
    "B028",
    "COM812",
    "DTZ005",
    "FBT001",
    "FBT002",
    "ISC001",
    "PLR0911", # too-many-return-statements
    "PLR0912", # too-many-branches
    "PLR0913", # too-many-arguments
    "PLR0915", # too-many-statements
    "PLW0603",
    "PTH",
    "RUF013",
]
pydocstyle.convention = "numpy"
isort.known-first-party = ["jobflow"]

[tool.ruff.lint.per-file-ignores]
# F401: unused import
"__init__.py" = ["F401"]
# D: pydocstyle
# PLR2004: magic-value-comparison
# PT004: pytest-missing-fixture-name-underscore
"**/tests/*" = ["ANN", "ARG001", "D", "PLR2004", "PT004", "S101"]
"docs/tutorials/*" = ["D", "PLR2004"]