pyproject.toml

[build-system]
# Minimum requirements for the build system to execute.
# Chosen to allow versioning via git tags.
requires = ["setuptools>=45", "setuptools_scm[toml]>=6.2"]
build-backend = "setuptools.build_meta"

[project]
name = "mol_ga"
authors = [
    {name = "Austin Tripp"},
]
description = "Simple genetic algorithms for 2D molecular design."
keywords = ["genetic algorithm", "molecule", "chemistry"]
readme = "README.md"
requires-python = ">=3.7"
license = {file = "LICENSE"}
dynamic = ["version"]  # version is set from git tags

dependencies = [
  "numpy",
  "rdkit",
  "joblib",
]

[project.optional-dependencies]
dev = [
  "pytest",
  "pre-commit"
]

[project.urls]
Homepage = "https://github.com/AustinT/mol_ga"
Repository = "https://github.com/AustinT/mol_ga.git"

[tool.setuptools]
# Specifies location of package to install
# Guidance from: https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html
packages = ["mol_ga"]

[tool.setuptools.package-data]
# Include type hints for mypy when installing package.
"mol_ga" = ["py.typed"]

[tool.setuptools_scm]

[tool.black]
line-length = 120
include = '\.pyi?$'

[tool.mypy]
python_version = 3.9  # pin modern python version
ignore_missing_imports = true

[tool.ruff]
# Check https://beta.ruff.rs/docs/rules/ for full list of rules
lint.select = [
  "E", "W",  # pycodestyle
  "F",  # Pyflakes
  "I",  # isort
  "NPY201",  # check for functions/constants deprecated in numpy 2.*
]
lint.ignore = [
  # W605: invalid escape sequence -- triggered by pseudo-LaTeX in comments
  "W605",
  # E501: Line too long -- triggered by comments and such. black deals with shortening.
  "E501",
  # E741:  Do not use variables named 'l', 'o', or 'i' -- disagree with PEP8
  "E741",
]