pyproject.toml

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

[project]
name = "fuellib"
version = "3.0.6"
description = "FuelLib: A Python library for Group Contribution Method (GCM) calculations of fuel properties"
readme = "README.md"
license = {text = "BSD-3-Clause"}
authors = [
    {name = "NLR", email = "david.montgomery@nlr.gov"},
]
requires-python = ">=3.12,<3.15"
keywords = ["fuel", "thermodynamics", "group-contribution", "properties"]
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: BSD License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Topic :: Scientific/Engineering",
]

dependencies = [
    "numpy>=1.19.0",
    "pandas>=1.0.0",
    "scipy>=1.5.0",
    "pyyaml>=5.0",
    "matplotlib>=3.0",
    "rdkit>=2022.3.1",
    "importlib-resources>=5.0; python_version < '3.9'",
    "pint>=0.26.1",
    "pydantic>=2.13.5",
]

[project.optional-dependencies]
dev = [
    "pytest>=6.0",
    "sphinx>=4.0",
    "sphinx-rtd-theme>=1.0",
    "sphinxcontrib-bibtex>=2.0",
    "sphinx-autodoc-typehints>=3.13.7",
    "codespell>=2.2.0",
    "ruff>=0.16.4",
    "ty>=0.0.74",
    "pytest-cov>=7.1.0",
    "lefthook>=2.1.11",
    "import-linter>=2.13",
    "uv>=0.12.6",
    "keepachangelog>=2.0.0",
    "taskipy>=1.14.1",
]

[project.scripts]
fl-export-converge = "fuellib.exporters.converge:main"
fl-export-pele = "fuellib.exporters.pele:main"
fl-build-docs = "fuellib.cli.build_docs:main"
fl-clean-docs = "fuellib.cli.clean_docs:main"
fl-format = "fuellib.cli.format_code:main"
fl-eps2K = "fuellib.cli.transport_props_converter:eps2K_main"
fl-C2K = "fuellib.cli.temp_converter:c2k_main"
fl-K2C = "fuellib.cli.temp_converter:k2c_main"
fl-C2F = "fuellib.cli.temp_converter:c2f_main"
fl-F2C = "fuellib.cli.temp_converter:f2c_main"
fl-F2K = "fuellib.cli.temp_converter:f2k_main"
fl-K2F = "fuellib.cli.temp_converter:k2f_main"
fl-plt-comp = "fuellib.cli.plotting:comp_main"
fl-plt-props = "fuellib.cli.plotting:props_main"
fl-fuels = "fuellib.cli.fuel_manager:list_fuels_main"

# Developer tasks
[tool.taskipy.tasks]
# Individual tasks for pre-commit hooks
format = { cmd = "ruff format", help = "Format codebase" }
lint = { cmd = "ruff check --fix", help = "Format codebase" }
types = { cmd = "ty check", help = "Format codebase" }
imports = { cmd = "lint-imports", help = "Check import contracts" }
test = { cmd = "pytest", help = "Run test suite" }
# Pre-commit hooks (see lefthook.yaml)
pre-commit = { cmd = "lefthook run pre-commit", help = "Run pre-commit suite" }
# Build and view docs
build-docs = { cmd = "sphinx-build -M html docs/ docs/_build", help = "Build docs with sphinx" }
view-docs = { cmd = "bash fuellib/cli/view-docs.sh", help = "View docs built with sphinx" }


[project.urls]
Repository = "https://github.com/NatLabRockies/FuelLib"
Issues = "https://github.com/NatLabRockies/FuelLib/issues"
Documentation = "https://NatLabRockies.github.io/FuelLib"

[tool.setuptools]
packages = ["fuellib", "fuellib.exporters", "fuellib.cli"]

[tool.setuptools.package-data]
fuellib = [
    "data/**/*.csv",
    "data/**/*.yaml",
]

# Ty configurations
[tool.ty.src]
include = [
    "fuellib",
    "tests",
]

# Import-linter configurations
[tool.importlinter]
root_package = "fuellib"
exclude_type_checking_imports = true

[[tool.importlinter.contracts]]
name = "Module layering"
type = "layers"
layers = [
    "fuellib.exporters | fuellib.cli", # Not importable by any modules
    "fuellib.fuel",
    "fuellib.correlate",
    "fuellib.gcm",
    "fuellib.rdk",
    "fuellib.utils | fuellib.data", # Importable by all modules
]

# Pytest configurations
[tool.pytest.ini_options]
testpaths = [
    "tests",
    "fuellib",
]
addopts = [
    "--doctest-modules",
    "--ignore=tests/baselinePredictions/generate_baseline.py",
    "--cov=fuellib",
    "--cov-report=term-missing",
    "--cov-report=html",
]
doctest_optionflags = "NORMALIZE_WHITESPACE"

# Pytest coverage configurations
[tool.coverage.run]
branch = true
source = ["fuellib"]

[tool.coverage.report]
show_missing = true
skip_covered = true
fail_under = 45