pyproject.toml

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

[tool.cibuildwheel.linux]
archs = ["auto64"]
skip = ["*musllinux*"]
before-all = "ln -s /usr/lib64/libgfortran.so.5 /usr/lib64/libgfortran.so.3"

[tool.cibuildwheel.macos]
repair-wheel-command = "delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel} --ignore-missing-dependencies"

[tool.ruff]
target-version = "py39"
line-length = 120
extend-include = ["*.ipynb"]

[tool.ruff.lint]
select = ["ALL"]
ignore = [
  # Rule families
  "ANN",  # flake8-annotations (not ready, require types for ALL args)
  "ARG",  # Check for unused function arguments
  "BLE",  # General catch of Exception
  "C90",  # Check for functions with a high McCabe complexity
  "COM",  # flake8-commas (conflict with line wrapper)
  "CPY",  # Missing copyright notice at top of file (need preview mode)
  "EM",   # Format nice error messages
  "ERA",  # Check for commented-out code
  "FIX",  # Check for FIXME, TODO and other developer notes
  "FURB", # refurb (need preview mode, too many preview errors)
  "G",    # validate logging format strings
  "INP",  # Ban PEP-420 implicit namespace packages
  "N",    # pep8-naming (many var/arg names are intended)
  "NPY",  # NumPy-specific rules (TODO: enable this)
  "PTH",  # Prefer pathlib over os.path
  "S",    # flake8-bandit (TODO: enable this)
  "SLF",  # Access "private" class members
  "T20",  # Check for print/pprint
  "TD",   # TODO tags related

  # Single rules
  "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
  "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
  "DTZ003",  # TODO: fix this (issue #3791)
  "FBT001",  # Boolean-typed positional argument in function definition
  "FBT002",  # Boolean default positional argument in function
  "PD901",   # pandas-df-variable-name
  "PERF203", # try-except-in-loop
  "PERF401", # manual-list-comprehension
  "PLR0911", # too many return statements
  "PLR0912", # too many branches
  "PLR0913", # too many arguments
  "PLR0915", # too many statements
  "PLR2004", # magic values in comparison
  "PLW2901", # Outer for loop variable overwritten by inner assignment target
  "PT013",   # pytest-incorrect-pytest-import
  "SIM105",  # Use contextlib.suppress() instead of try-except-pass
  "TRY003",  # Avoid specifying long messages outside the exception class
  "TRY300",  # Checks for return statements in try blocks
  "TRY301",  # Checks for raise statements within try blocks
]
pydocstyle.convention = "google"
isort.split-on-trailing-comma = false

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

[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"]
"tests/**" = ["ANN201", "D", "PLR0124"]
"src/pymatgen/analysis/*" = ["D"]
"src/pymatgen/io/*" = ["D"]
"dev_scripts/*" = ["D"]

[tool.pytest.ini_options]
addopts = "--durations=30 --quiet -r xXs --color=yes -p no:warnings --import-mode=importlib"

[tool.coverage.run]
parallel = true
omit = [
    "pymatgen/cli/feff_plot_cross_section.py",
    "pymatgen/cli/feff_plot_dos.py",
    "pymatgen/cli/pmg_config.py",
    "pymatgen/cli/pmg_plot.py",
    "pymatgen/cli/pmg_potcar.py",
    "pymatgen/cli/pmg_query.py",
    "pymatgen/dao.py",
]

[tool.coverage.report]
exclude_also = [
    "@deprecated",
    "@np.deprecate",
    "def __repr__",
    "except ImportError:",
    "if 0:",
    "if TYPE_CHECKING:",
    "if __name__ == .__main__.:",
    "if self.debug:",
    "if settings.DEBUG",
    "if typing.TYPE_CHECKING:",
    "pragma: no cover",
    "raise AssertionError",
    "raise NotImplementedError",
    "show_plot",
]

[tool.mypy]
ignore_missing_imports = true
namespace_packages = true
explicit_package_bases = true
no_implicit_optional = false
disable_error_code = "annotation-unchecked"

[[tool.mypy.overrides]]
module = ["requests.*", "tabulate.*"]
ignore_missing_imports = true

[tool.codespell]
ignore-words-list = """
titel,alls,ans,nd,mater,nwo,te,hart,ontop,ist,ot,fo,nax,coo,
coul,ser,leary,thre,fase,rute,reson,titels,ges,scalr,strat,
struc,hda,nin,ons,pres,kno,loos,lamda,lew,atomate,nempty
"""
skip = "pymatgen/analysis/aflow_prototypes.json"
check-filenames = true

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