pyproject.toml

[build-system]
requires = ["setuptools", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "custodian"
version = "2024.10.16"
description = "A simple JIT job management framework in Python."
authors = [
    { name = "Janosh Riebesell", email = "janosh.riebesell@gmail.com" },
    { name = "Matthew Horton" },
    { name = "Samuel M. Blau" },
    { name = "Shyue Ping Ong", email = "ongsp@ucsd.edu" },
    { name = "Stephen Dacek" },
    { name = "William Davidson Richards" },
    { name = "Xiaohui Qu" },
]
maintainers = [{ name = "Janosh Riebesell" }, { name = "Shyue Ping Ong" }]
readme = "README.md"
keywords = ["jit", "job", "just-in-time", "management", "vasp", "nwchem", "qchem"]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3 :: Only",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Software Development :: Libraries :: Python Modules",
]
license = { file = "LICENSE" }
requires-python = ">=3.10"

dependencies = ["monty>=2.0.6", "psutil", "ruamel.yaml>=0.15.6"]

[project.optional-dependencies]
matsci = ["pymatgen"]  # Error handlers and jobs for materials simulations, e.g., VASP, Nwchem, qchem, etc.
gaussian = ["pymatgen", "matplotlib"]
dev = ["pymatgen", "pytest", "pytest-cov"]
lint = ["mypy", "pre-commit", "ruff"]
error-statistics = ["sentry-sdk>=0.8.0"]

[project.scripts]
cstdn = "custodian.cli.cstdn:main"
run_vasp = "custodian.cli.run_vasp:main"
run_nwchem = "custodian.cli.run_nwchem:main"
converge_kpoints = "custodian.cli.converge_kpoints:main"
converge_geometry = "custodian.cli.converge_geometry:main"

[project.urls]
Docs = "https://materialsproject.github.io/custodian"
Repo = "https://github.com/materialsproject/custodian"
Package = "https://pypi.org/project/custodian"

[tool.setuptools.packages.find]
where = ["src"]
include = ["custodian*"]

[tool.ruff]
target-version = "py311"
line-length = 120

[tool.ruff.lint]
select = [
    "B", # flake8-bugbear
    "C4", # flake8-comprehensions
    "D", # pydocstyle
    "E", # pycodestyle error
    "EXE", # flake8-executable
    "F", # pyflakes
    "FA", # flake8-future-annotations
    "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", # tidy imports
    "TID", # flake8-tidy-imports
    "UP", # pyupgrade
    "W", # pycodestyle warning
    "YTT", # flake8-2020
]
ignore = [
    "B023", # Function definition does not bind loop variable
    "B028", # No explicit stacklevel keyword argument found
    "B904", # Within an except clause, raise exceptions with ...
    "C408", # unnecessary-collection-call
    "COM812",
    "D105", # Missing docstring in magic method
    "D205", # 1 blank line required between summary line and description
    "D212", # Multi-line docstring summary should start at the first line
    "ISC001",
    "PD011", # pandas-use-of-dot-values
    "PD901", # pandas-df-variable-name
    "PERF203", # try-except-in-loop
    "PLR", # pylint refactor
    "PLW2901", # Outer for loop variable overwritten by inner assignment target
    "PT013", # pytest-incorrect-pytest-import
    "PTH",
    "RUF012", # Disable checks for mutable class args
    "SIM105", # Use contextlib.suppress(OSError) instead of try-except-pass
]
pydocstyle.convention = "google"
isort.split-on-trailing-comma = false

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

[tool.pytest.ini_options]
addopts = "--color=yes -p no:warnings --import-mode=importlib"

[tool.mypy]
ignore_missing_imports = true
namespace_packages = true
explicit_package_bases = true
no_implicit_optional = false

[tool.codespell]
ignore-words-list = "ot,atomate"
check-filenames = true

[tool.coverage.run]
relative_files = true

[tool.coverage.report]
exclude_lines = [
    "@deprecated",
    "def __repr__",
    "if 0:",
    "if TYPE_CHECKING:",
    "if __name__ == .__main__.:",
    "if self.debug:",
    "if settings.DEBUG",
    "input",
    "pragma: no cover",
    "raise AssertionError",
    "raise NotImplementedError",
]

[tool.pyright]
typeCheckingMode = "off"
reportPossiblyUnboundVariable = true
reportUnboundVariable = true
reportMissingImports = false
reportMissingModuleSource = false
reportInvalidTypeForm = false
exclude = ["**/tests"]

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