pyproject.toml

[build-system]
requires = ["setuptools >= 61.0"]
build-backend = "setuptools.build_meta"


[project]
name = "rydstate"
dynamic = ["version"]
description = "A Python package for calculating Rydberg wavefunctions."
readme = "README.md"
keywords = ["rydberg", "wavefunctions", "numerov", "quantum physics"]
authors = [
    { name = "RydState Developers" },
]
maintainers = [
    { name = "Johannes Mögerle", email = "johannes.moegerle@itp3.uni-stuttgart.de" },
]
license = "LGPL-3.0-or-later"
license-files = ["LICENSE.txt", "LICENSES/*"]
classifiers = [
  "Development Status :: 4 - Beta",
  "Intended Audience :: Science/Research",
  "Operating System :: POSIX :: Linux",
  "Programming Language :: Python",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3 :: Only",
  "Programming Language :: Python :: 3.9",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "Programming Language :: Python :: 3.13",
  "Topic :: Scientific/Engineering",
  "Topic :: Scientific/Engineering :: Physics",
  "Typing :: Typed",
]
requires-python = ">= 3.9"
dependencies = [
    "numpy >= 2.0",
    "numba >= 0.60",
    "pint >= 0.24",
    "scipy >= 1.13",
    "sympy >= 1.13",
    "mpmath >= 1.3",
]

[project.optional-dependencies]
tests = [
  "pytest >= 8.0",
  "nbmake >= 1.3",
  "rydstate[comparison]",
]
docs = [
  "sphinx >= 7",
  "sphinx-rtd-theme >= 2.0",
  "nbsphinx >= 0.9",
  "nbconvert >= 7.8",
  "jupyter >= 1.1",
  "sphinx_autodoc_typehints >= 1.24",
  "sphinx-autobuild >= 2021.3",
  "matplotlib >= 3.7.4",
  "myst-parser >= 3.0",
]
jupyter = [
  "pip",
  "ipykernel",
]
mypy = [
  "mypy >= 1.14",
  "scipy-stubs >= 1.15; python_version >= '3.10'",
  "typing_extensions >= 4.10",
]

[dependency-groups]
dev = [
  "rydstate[docs,tests,comparison,jupyter,mypy]",
  "check-wheel-contents >= 0.6",
]

[project.urls]
Repository = "https://github.com/pairinteraction/rydstate"


[tool.setuptools.dynamic]
version = {attr = "rydstate.__version__"}

[tool.setuptools.packages.find]
where = ["src"]

[tool.setuptools.package-data]
rydstate = ["species/nist_energy_levels/*.txt"]

[tool.check-wheel-contents]
toplevel = ["rydstate"]


[tool.pytest.ini_options]
testpaths = [
  "tests",
  "docs/examples",
  "src/rydstate"
]
addopts = [
    "--import-mode=importlib",
    # "--nbmake",  # only run nbmake locally and in one dedicated CI job
    "--doctest-modules",
]


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

[tool.ruff.lint]
select = ["ALL"]
extend-ignore = [
  # FIXME: we should fix these in the future
  "TRY003",  # Avoid specifying long messages outside the exception class
  "FBT",  # Boolean arguments ...
  "PLR2004",  # FIXME: Magic value used in comparison
  "D1",  # FIXME: remove once more docstrings are added
  "S101",  # FIXME: Use of assert detected
  # We don't use the following rules
  "COM812",  # (missing-trailing-comma) incompatible with ruff format
  "D203",  # (incorrect-blank-line-before-class) incompatible with D211: no-blank-line-before-class
  "D213",  # (multi-line-summary-second-line) incompatible with D212: multi-line-summary-first-line
  "SIM114",  # Combine if branches using logical or operator; this breaks mypy, so we disable it for now
  "TD",  # Linting TODOs; we dont need this
  "FIX",  # Disallow TODOs, FIXMEs, etc.; enforcing this is a bit too strict
  "E741",  # Ambiguous variable name, does not like quantum number 'l'
  "EM10",  # raw-string or f-string in-exception
  "PLR0913",  # Too many arguments in function definition (... > 5)
  "PLW1641",  # eq-without-hash
  "RUF023",  # unsorted-dunder-slots
]
future-annotations = true
flake8-tidy-imports.ban-relative-imports = "all"
mccabe.max-complexity = 10

[tool.ruff.lint.per-file-ignores]
"docs/examples/*.ipynb" = ["T201"]

[tool.ruff.lint.isort]
combine-as-imports = true
force-wrap-aliases = true


[tool.mypy]
strict = true
disallow_untyped_decorators = false
ignore_missing_imports = true