pyproject.toml

[build-system]
requires = ["setuptools>=70.1", "wheel", "python-minifier"]
build-backend = "backend"
backend-path = ["_custom_build"]

[project]
name = "thermo"
version = "0.6.0"
description = "Chemical properties component of Chemical Engineering Design Library (ChEDL)"
readme = "README.rst"
requires-python = ">=3.9"
license = {text = "MIT"}
authors = [
    {name = "Caleb Bell", email = "Caleb.Andrew.Bell@gmail.com"}
]
keywords = [
    "chemical engineering", "chemistry", "mechanical engineering",
    "thermodynamics", "databases", "cheminformatics", "engineering", "viscosity",
    "density", "heat capacity", "thermal conductivity", "surface tension",
    "combustion", "environmental engineering", "solubility", "vapor pressure",
    "equation of state", "molecule"
]
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Developers",
    "Intended Audience :: Education",
    "Intended Audience :: Manufacturing",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Natural Language :: English",
    "Operating System :: MacOS",
    "Operating System :: Microsoft :: Windows",
    "Operating System :: POSIX",
    "Operating System :: POSIX :: BSD",
    "Operating System :: POSIX :: Linux",
    "Operating System :: Unix",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "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",
    "Programming Language :: Python :: 3.14",
    "Programming Language :: Python :: Implementation :: CPython",
    "Programming Language :: Python :: Implementation :: PyPy",
    "Topic :: Education",
    "Topic :: Scientific/Engineering :: Atmospheric Science",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
dependencies = [
    "fluids>=1.2.0",
    "scipy>=1.6.0",
    "pandas",
    "chemicals>=1.4.0"
]

[project.optional-dependencies]
# Core testing (what all CI uses)
test = [
    "pytest>=6.0",
    "pytest-cov",
    "pytest-xdist",
    "sympy",
    "fuzzywuzzy",
    "pint",
    "pytz",
    "IPython",
    "matplotlib",
    "coveralls",
    "sqlalchemy",  # sqlite database for pandas
    "mpmath",
    "wheel",
]

# For multiarch CI (lighter, no pandas/matplotlib issues, no coverage for speed)
test-multiarch = [
    "pytest>=6.0",
    "sympy",
    "fuzzywuzzy",
    "pint",
    "pytz",
    "IPython",
    "sqlalchemy",  # Required for UNIFAC database generation
    "mpmath",
    "wheel",
]

# Optional performance boost (installed conditionally in CI)
numba = [
    "numba",
    "coverage>=7.6.1",  # Required for numba 0.62+ compatibility
]

# Documentation
docs = [
    "sphinx",
    "numpydoc",
    "nbsphinx",
    "ipython",
    "numba",
    "sphinxcontrib-katex",
    "sphinx-sitemap",
    "sphinxcontrib-applehelp",
    "sphinxcontrib-devhelp",
    "sphinxcontrib-htmlhelp",
    "sphinxcontrib-qthelp",
    "sphinxcontrib-serializinghtml",
    "sphinxcontrib.googleanalytics",
    "matplotlib",
    "pint",
    "jacobi",
    "numdifftools",
    "mpmath",
]

# Linting and type checking
lint = ["ruff", "mypy"]

# Pre-release validation
prerelease = [
    "thermo[test]",
    "thermo[docs]",
    "nbval",
    "jacobi",
    "numdifftools",
    "mpmath",
]

# Security scanning (barebones for CI)
security = ["pip-audit", "bandit"]

# Local development (everything)
dev = [
    "thermo[test,numba,docs,lint,security]",
    "prek",
    "wheel",
    "build",
    "twine",
]

[project.urls]
Homepage = "https://github.com/CalebBell/thermo"
Download = "https://github.com/CalebBell/thermo/tarball/0.6.0"

[tool.setuptools]
packages = ["thermo"]

[tool.setuptools.package-data]
thermo = [
    "Critical Properties/*",
    "Density/*",
    "Electrolytes/*",
    "Environment/*",
    "Heat Capacity/*",
    "Identifiers/*",
    "Law/*",
    "Misc/*",
    "Phase Change/*",
    "Reactions/*",
    "Safety/*",
    "Solubility/*",
    "Interface/*",
    "Triple Properties/*",
    "Thermal Conductivity/*",
    "Interaction Parameters/*",
    "flash/*",
    "phases/*",
    "utils/*",
    "group_contribution/*",
    "Scalar Parameters/*",
    "Interaction Parameters/ChemSep/*",
    "Vapor Pressure/*",
    "Viscosity/*"
]

[tool.coverage.run]
branch = true
relative_files = true

[tool.coverage.report]
exclude_lines = [
    "pragma: no cover",
    "def __repr__",
]

[tool.mypy]
exclude = [
    "^_build/",
    "^_custom_build/",
    "^build/",
    "^dist/",
    ".*\\.egg-info/",
    "^venv/",
    "^\\.venv/",
    "^benchmarks/",
    "^dev/",
    "^notebooks/",
]

[[tool.mypy.overrides]]
module = [
    "scipy.*",
    "numba.*",
    "mpmath.*",
    "sympy.*",
    "matplotlib.*",
    "geopy.*",
    "appdirs.*",
    "pandas.*",
    "pvlib.*",
    "pint.*",
]
ignore_missing_imports = true

[[tool.mypy.overrides]]
module = "fluids.numerics"
follow_imports = "skip"
ignore_errors = true

[[tool.mypy.overrides]]
module = "fluids.numerics.*"
ignore_errors = true

[tool.ruff]
line-length = 160
target-version = "py37"
exclude = ["*.pyi"]

[tool.ruff.lint]
select = ["ALL"]
extend-ignore = [
    "FBT001",  # boolean positional argument
    "PD008",  # .at with pandas is fine with me
    "PD011",  # Use .values instead of .to_numpy() - I prefer not to copy arrays
    "RUF059",  # Allow unused variables
    "FIX002",  # TODO are OK
    "FIX004",  # HACK is OK
    "SIM109",  # multiple equality comparisons are more performant than a set in small cases
    "PLR1714",  # multiple equality comparisons are more performant than a set in small cases
    "D415",  # First docstring line should end with a period, question mark, or exclamation point
    "DTZ004",  # utcfromtimestamp makes sense for atmosphere model
    "PGH003",  # type ignoring makes sense for numba-related things
    "S102",  # Yes, exec is dangerous but it can be quite useful as well
    "PYI056",  # changing __all__
    "RUF012",  # not using typing today
    "PERF403",  # obvious, use an autofix if one becomes available
    "PERF203",  # `try`-`except` within a loop incurs performance overhead
    "PERF401",  # PERF401 Use a list comprehension to create a transformed list
    "PLR1730",  # use of min/max are less performant than `if
    "PLC0415",  # Allow lazy imports
    # thermo specific
    "E701",  # lots of this here
    "S302",  # marshal is OK
    "SIM116",  # 3 if statements does not require a dict
    # maybe these
    "PLE0605",
    "PLE0604",
    "TD002", "TD003", "TD004", "TD005",
    # Originally from astropy's pyproject.toml, see about removing many of them later
    "A00",
    "ANN",
    "ARG001", "ARG002", "ARG005",
    "B004",
    "B006",
    "B007",
    "B008",
    "B904",
    "BLE001",
    "C408", "C416",
    "C901",
    "COM812",
    "COM819",
    "D101",
    "D102",
    "D103",
    "D105",
    "D107",
    "D200",
    "D203",
    "D205",
    "D212", "D213",
    "D403",
    "D404",
    "D400",
    "D401",
    "D413",
    "D414",
    "D417",
    "DTZ001", "DTZ007",
    "E501",
    # "E711",
    "E721",
    "E731",
    "E741",
    "EM",
    "ERA001",
    "F841",
    "E722",
    "FBT002", "FBT003",
    "N8",
    "PLR2004",
    "PLR0911",
    "PLR0912",
    "PLR5501",
    "PLR0913",
    "PLR0915",
    "PLW2901",
    "PLW0603",
    "PTH",
    "RET",
    "RSE102",
    "RUF001",
    "RUF003",  # greek characters are used in this project e.g. for allotropes
    "RUF005",  # this one is not micropython compatible
    "S101",
    "S110",
    "S112",
    "S311",
    "S310",
    "SIM102",
    "SIM105",
    "SIM108",
    "SIM114",
    "SIM115",
    "SIM118",
    "SIM300",
    "SLF001",
    "T201",
    "TRY003",
    "TRY201",
    "TRY300",
    "TRY301",
    "PYI024",  # PYI024 Use `typing.NamedTuple` instead of `collections.namedtuple
]

[tool.ruff.lint.mccabe]
max-complexity = 10

[tool.ruff.lint.per-file-ignores]
# Allow asserts and star imports in test files
"tests/**/*.py" = ["S101", "F403", "F405", "PT011", "B017", "TRY002"]  # asserts, star imports, broad exceptions OK in tests
"**/test_*.py" = ["S101", "F403", "F405", "PT011", "B017", "TRY002"]
# Allow asserts and star imports in documentation examples
"docs/**/*.py" = ["S101", "F403", "F405", "PT011", "B017", "TRY002"]
"docs/**/*.ipynb" = ["S101", "F403", "F405", "PT011", "B017", "TRY002"]

[tool.pytest.ini_options]
addopts = "--doctest-glob='*.rst'"
norecursedirs = [".cache", ".git", "htmlcov", "notebooks", "dist", "build", "*.egg-info", ".tox", "surfaces", "prof", "benchmarks", "dev", "_build", "_custom_build", "__pycache__"]
doctest_optionflags = ["NORMALIZE_WHITESPACE"]
markers = [
    "sympy: Uses sympy",
    "mpmath: Uses mpmath",
    "rdkit: Uses rdkit",
    "fuzz: Test running on random input, slow",
    "slow: Generally a slow enough test to not be ran often",
    "plot: Creates plots",
    "matplotlib: Uses matplotlib",
    "numba: Uses numba",
    "skip_types: do not run when generating types",
    "parametric: parametric",
    "CoolProp: CoolProp",
    "meta_Chemical: meta_Chemical",
    "meta_T_dept: meta_T_dept",
    "deprecated: deprecated stuff that should eventually be replaced by new stuff",
    "slow_envelope: slow envelopers",
    "scipy: Needs scipy to work",
    "numpy: Needs numpy to work",
    "f2py: Needs f2py to work",
    "pytz: Needs pytz to work",
    "fitting: Uses regression to obtain parameters; slow",
    "multiversion: Has another implementation (numba), test should automatically rerun",
]