[build-system]
requires = ["setuptools>=68.0", "wheel"]
build-backend = "setuptools.backends._legacy:_Backend"

[project]
name = "scandium-dataset"
version = "1.0.0"
description = "Curated multi-source DFT dataset for battery-relevant materials screening"
readme = "README.md"
requires-python = ">=3.10"
license = {text = "Multiple (see LICENSE_BREAKDOWN.md)"}
authors = [{name = "Scandium Labs"}]
keywords = ["materials-science", "solid-state-battery", "computational-materials", "dataset"]

dependencies = [
    "numpy>=1.24",
    "scipy>=1.10",
    "pymatgen>=2024.0",
    "ase>=3.22",
    "spglib>=2.0",
]

[project.optional-dependencies]
benchmark = ["scikit-learn>=1.3", "matplotlib>=3.7"]
dev = ["pytest>=7", "pytest-cov>=4"]
docs = ["mkdocs>=1.5"]

[project.urls]
Homepage = "https://github.com/ScandiumLabs-in/Scandium-Dataset"
Repository = "https://github.com/ScandiumLabs-in/Scandium-Dataset"

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

[tool.coverage.run]
source = ["api", "scripts"]