| [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"] | |