pyproject.toml

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

[project]
name = "custodian"
version = "2024.4.18"
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"]
classifiers = [
  "Development Status :: 4 - Beta",
  "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",
  "Programming Language :: Python :: 3.9",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Physics",
  "Topic :: Software Development :: Libraries :: Python Modules",
]
license = { file = "LICENSE" }
requires-python = ">=3.9"

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

[project.optional-dependencies]
vasp = ["pymatgen"]
nwchem = ["pymatgen"]
qchem = ["pymatgen"]
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]
include = ["custodian*"]
exclude = ["*.tests", "*.tests.*"]

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