pyproject.toml

[build-system]
requires = ["setuptools>=64", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "site_analysis"
version = "1.8.0"
description = "Analysis tools for tracking ion migration through crystallographic sites"
readme = "README.md"
authors = [
    {name = "Benjamin J. Morgan", email = "b.j.morgan@bath.ac.uk"}
]
license = "MIT"
classifiers = [
    "Programming Language :: Python :: 3",
    "Operating System :: OS Independent",
]
requires-python = ">=3.11"
dependencies = [
    "numpy",
    "scipy",
    "pymatgen-core",
    "tqdm",
    "monty",
]

[project.optional-dependencies]
fast = [
    "numba",
]
dev = [
    "pytest",               # Test runner
    "coverage",             # For test coverage reporting
    "pytest-cov",           # Pytest coverage plugin
    "mypy",                 # Type checking
    "types-PyYAML",         # Type stubs for PyYAML
    "types-tqdm",           # Type stubs for tqdm
    "scipy-stubs",          # Type stubs for SciPy
    "sphinx",               # Documentation generation
    "nbsphinx",             # For notebook integration in docs
    "sphinx-rtd-theme",     # Documentation theme
    "myst-parser",          # For markdown in Sphinx
    "matplotlib",           # For plots in the docs
    "numba",                # For testing numba-accelerated containment
    "pymatgen",             # For io.vasp and symmetry in tests/benchmarks
]

[project.urls]
"Homepage" = "https://github.com/bjmorgan/site_analysis"
"Bug Tracker" = "https://github.com/bjmorgan/site_analysis/issues"

[tool.setuptools]
package-dir = {"" = "."}

[tool.setuptools.package-data]
site_analysis = ["py.typed"]

[tool.setuptools.packages.find]
where = ["."]
include = ["site_analysis*"]

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = "test_*.py"