pyproject.toml

[project]
name = "pyEQL"
readme = "README.md"
dynamic = ["version"]
description="A python interface for solution chemistry"
authors =[
    {name = "Ryan Kingsbury", email = "kingsbury@princeton.edu"}
]
classifiers=[
        "Programming Language :: Python :: 3",
        "Programming Language :: Python :: 3.9",
        "Programming Language :: Python :: 3.10",
        "Programming Language :: Python :: 3.11",
        "Programming Language :: Python :: 3.12",
        "Development Status :: 4 - Beta",
        "Intended Audience :: Science/Research",
        "Operating System :: OS Independent",
        "Topic :: Scientific/Engineering",
    ]
license = {file = "LICENSE"}
requires-python = ">=3.10"
dependencies = [
        "pint>=0.19",
        "numpy>1.26,<2",
        "scipy>=1.12",
        "pymatgen>=2024.9.10",
        "iapws>=1.5.3",
        "monty>=2024.7.12",
        "maggma>=0.67.0",
        "phreeqpython>=1.5.2",
    ]

[project.urls]
Docs = "https://pyeql.readthedocs.io/"
Repo = "https://github.com/KingsburyLab/pyEQL"
Package = "https://pypi.org/project/pyEQL"


[project.optional-dependencies]
testing = [
    "setuptools>=68",
    "pre-commit>=2",
    "pytest>=7",
    "pytest-cov>=2.11",
    "pytest-xdist>2",
    "black",
    "mypy>1",
    "ruff>0.0.100",
    "tox<4",
    ]
docs = [
    "sphinx>=3.2.1",
    "sphinx-rtd-theme",
    "myst-parser[linkify]",
    ]
full = ["rich"]

[build-system]
# AVOID CHANGING REQUIRES: IT WILL BE UPDATED BY PYSCAFFOLD!
requires = ["setuptools>=46.1.0", "setuptools_scm[toml]>=5"]
build-backend = "setuptools.build_meta"

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

[tool.setuptools_scm]
# See configuration details in https://github.com/pypa/setuptools_scm
version_scheme = "no-guess-dev"

[tool.black]
line-length = 120

[tool.ruff]
line-length = 120
exclude = [".dat"]
src = ["src"]

[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
  "NPY201", # Numpy 2.0 migration
]
ignore = [
  "B008",    # Do not perform function call `unit` in argument defaults
  "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
  "FA100",   # Missing `from __future__ import annotations`, but uses `typing.XXX` TODO
  "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
  "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.split-on-trailing-comma = false

[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"]
"tests/*" = ["D", "E501"] # TODO - remove E501

[tool.pytest.ini_options]
minversion = "6.0"
addopts = [
  "-ra",
  "--showlocals",
  "--strict-markers",
  "--strict-config",
  "--color=yes",
  "--import-mode=importlib",
  "--durations=30",
  "--verbose",
]
norecursedirs = [
  "dist",
  "build",
  ".tox",
]
xfail_strict = true
filterwarnings = ["error", "ignore::UserWarning", "ignore::DeprecationWarning"]
log_cli_level = "warning"
testpaths = [
  "tests",
]

[tool.mypy]
ignore_missing_imports = true
namespace_packages = true
explicit_package_bases = true
no_implicit_optional = false
strict = true
hide_error_codes = true
enable_error_code = ["ignore-without-code", "redundant-expr", "truthy-bool"]
warn_unreachable = true

[tool.codespell]
ignore-words-list = "nd,formate"
skip = "tests/test_files/*,src/pyEQL/database/*"