/
pyproject.toml
199 lines (185 loc) · 5.76 KB
/
pyproject.toml
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[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.setuptools]
packages = []
[project]
name = "pymatgen"
authors = [
{name = "Pymatgen Development Team", email = "ongsp@ucsd.edu"},
]
description = '''
Python Materials Genomics is a robust materials
analysis code that defines core object representations for
structures and molecules with support for many electronic
structure codes. It is currently the core analysis code
powering the Materials Project (https://materialsproject.org).
'''
readme = "README.md"
requires-python = ">=3.9"
keywords = [
"ABINIT",
"analysis",
"crystal",
"diagrams",
"electronic",
"gaussian",
"materials",
"nwchem",
"phase",
"project",
"qchem",
"science",
"structure",
"VASP",
]
license = {text = "MIT"}
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Information Analysis",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Software Development :: Libraries :: Python Modules",
]
dependencies = [
"pymatgen-core",
"pymatgen-tools",
]
dynamic = ["version"]
[tool.versioningit.vcs]
method = "git"
default-tag = "0.0.1"
[tool.black]
line-length = 120
[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"]
"pymatgen-core/tests/**" = ["D"]
"pymatgen-tools/tests/**" = ["D"]
"tasks.py" = ["D"]
"pymatgen/analysis/*" = ["D"]
"pymatgen-tools/pymatgen/analysis/bond_valence.py" = ["F403"]
"pymatgen-tools/pymatgen/analysis/structure_matcher.py" = ["F403"]
"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
explicit_package_bases = 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
"""
skip = "pymatgen-tools/pymatgen/analysis/aflow_prototypes.json"
check-filenames = true