pyproject.toml

[project]
name = "autoadsorbate"
version = "0.2.7"
description = "AutoAdsorbate is a lightweight and easy-to-use Python package for generating chemically meaningful configurations of molecules and fragments on surfaces. Built with minimal dependencies and a low barrier to entry, it enables rapid setup of surface-adsorbate systems using the Surrogate-SMILES (*SMILES) representation. Ideal for researchers in catalysis, nanotech, and materials science, AutoAdsorbate streamlines dataset generation for simulations and machine learning workflows."
authors = [
    { name="Edvin Fako", email="edvinfako@gmail.com" }
]
readme = "README.md"
requires-python = ">=3.9"
license = "MIT"

dependencies = [
    "ase>=3.24.0",
    "dscribe>=2.1.0",
    "pandas>=2.0.0",
    "rdkit>=2022.9.5",
    "scikit-learn>=1.3.0",
]

[dependency-groups]
dev = [
    "ipykernel>=6.29.5",
    "pytest>=8.3.5",
    "ruff>=0.11.6",
]

[tool.setuptools.packages.find]
include = ["autoadsorbate"]
where = ["."]