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pyproject.toml
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[build-system]
requires = ["setuptools >= 42", "versioningit ~= 1.0", "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 = "[email protected]" }]
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==2.0.1",
"furo==2024.1.29",
"ipython==8.21.0",
"myst_parser==2.0.0",
"nbsphinx==0.9.3",
"sphinx-copybutton==0.5.2",
"sphinx==7.2.6",
]
dev = ["pre-commit>=2.12.1"]
tests = ["moto==4.2.13", "pytest-cov==4.1.0", "pytest==8.0.0"]
vis = ["matplotlib", "pydot"]
fireworks = ["FireWorks"]
strict = [
"FireWorks==2.0.3",
"PyYAML==6.0.1",
"maggma==0.62.1",
"matplotlib==3.8.2",
"monty==2024.2.2",
"moto==4.2.13",
"networkx==3.2.1",
"pydantic-settings==2.1.0",
"pydantic==2.6.1",
"pydash==7.0.7",
"pydot==2.0.0",
"typing-extensions==4.9.0",
"python-ulid==2.2.0",
]
[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"
ignore-init-module-imports = true
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",
"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.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"]