pyproject.toml

[project]
name = "battery-rangers"
version = "0.1.0"
description = "A repository for molecule machine learning for batteries."
readme = "README.md"
requires-python = ">=3.12"
dependencies = [
    "accelerate>=1.5.1",
    "cairosvg>=2.7.1",
    "docker>=7.1.0",
    "fastparquet>=2024.11.0",
    "fcd-torch>=1.0.7",
    "jupyter>=1.1.1",
    "lets-plot>=4.6.2",
    "marimo[lsp]>=0.13.1",
    "mlxtend>=0.23.4",
    "molscore>=1.9.3",
    "networkx>=3.4.2",
    "numpy>=2.2.2",
    "openpyxl>=3.1.5",
    "pre-commit>=4.1.0",
    "pylint>=3.3.3",
    "pymatgen>=2025.1.23",
    "pyscf>=2.8.0",
    "pytest>=8.3.4",
    "python-lsp-server>=1.12.2",
    "pytorch-lightning>=2.5.0.post0",
    "rdkit>=2025.3.5",
    "scikit-learn>=1.6.1",
    "scikit-optimize>=0.10.2",
    "seaborn>=0.13.2",
    "selfies>=2.2.0",
    "tbparse>=0.0.9",
    "tensorboard>=2.19.0",
    "toml>=0.10.2",
    "torch>=2.8.0",
    "torchvision>=0.23.0",
    "upsetplot>=0.9.0",
    "vtk>=9.4.1",
    "wandb>=0.19.8",
    "xgboost>=2.1.3",
    "reinvent",
    "anndata>=0.12.3",
    "more-itertools>=10.8.0",
    "msgspec>=0.19.0",
]

[[tool.uv.index]]
name = "pytorch-cu124"
url = "https://download.pytorch.org/whl/cu124"
explicit = true

[tool.uv.sources]
reinvent = { path = "modules/REINVENT4", editable = true }

[tool.ty.rules]
unresolved-import = "ignore"
unresolved-attribute = "ignore"