pyproject.toml

[build-system]
requires = ["setuptools", "setuptools-scm"]
build-backend = "setuptools.build_meta"

[project]
name = "cgexplore"
maintainers = [
  { name = "Andrew Tarzia", email = "andrew.tarzia@gmail.com" },
]
dependencies = [
  "scipy",
  "matplotlib",
  "pandas",
  "numpy",
  "scikit-learn",
  "stk",
  "stko",
]
requires-python = ">=3.11"
dynamic = ["version"]
readme = "README.md"

[project.optional-dependencies]
dev = [
  "black",
  "ruff",
  "moldoc",
  "mypy",
  "pip-tools",
  "pytest",
  "pytest-benchmark",
  "pytest-datadir",
  "pytest-lazy-fixture",
  "pytest-cov",
  "twine",
]

[project.urls]
github = "https://github.com/andrewtarzia/CGExplore"

[tool.setuptools_scm]
write_to = "src/cgexplore/_version.py"

[tool.setuptools.packages.find]
where = [
  # list of folders that contain the packages (["."] by default)
  "src",
]

[tool.black]
line-length = 79

[tool.ruff]
line-length = 79
extend-select = ["I"]

[tool.pytest.ini_options]
testpaths = [
  "tests",
]
python_files = [
    "test_*.py",
    "*_test.py",
    "benchmark_*.py",
    "*_benchmark.py",
]
python_functions = [
  "test_*",
  "benchmark_*",
]

[tool.mypy]
show_error_codes = true
implicit_optional = false
warn_no_return = true
strict_optional = true

[[tool.mypy.overrides]]
module = [
  "rdkit.*",
  "scipy.*",
  "matplotlib.*",
  "pandas.*",
  "stk.*",
  "mchammer.*",
  "pore_mapper.*",
  "pywindow.*",
  "openmmtools.*",
  "openmm.*"
]
ignore_missing_imports = true