pyproject.toml

[build-system]
requires = [
  "Cython>=0.29.23",
  # pin NumPy version used in the build
  "oldest-supported-numpy",
  "setuptools>=65.0.0",
]
build-backend = "setuptools.build_meta"

[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
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",    # 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
  "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
  "PD901",   # pandas-df-variable-name
  "PERF203", # try-except-in-loop
  "PERF401", # manual-list-comprehension (TODO fix these or wait for autofix)
  "PLR",     # pylint refactor
  "PLW2901", # Outer for loop variable overwritten by inner assignment target
  "PT013",   # pytest-incorrect-pytest-import
  "PYI024",  # collections-named-tuple (TODO should maybe fix these)
  "RUF012",  # Disable checks for mutable class args. This is a non-problem.
  "SIM105",  # Use contextlib.suppress(OSError) instead of try-except-pass
]
pydocstyle.convention = "google"
isort.required-imports = ["from __future__ import annotations"]
isort.split-on-trailing-comma = false

[tool.ruff.per-file-ignores]
"__init__.py" = ["F401"]
"tests/**" = ["D"]
"tasks.py" = ["D"]
"pymatgen/analysis/*" = ["D"]
"pymatgen/vis/*" = ["D"]
"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
"""
skip = "pymatgen/analysis/aflow_prototypes.json"
check-filenames = true