[build-system]
requires = ["setuptools>=64", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "bionemo-geometric"
readme = "README.md"
description = "BioNeMo component library for graphical neural networks (GNNs) solving drug discovery problems."
authors = [{ name = "BioNeMo Team", email = "bionemofeedback@nvidia.com" }]
requires-python = ">=3.10"
license = { file = "LICENSE" }
dynamic = ["version"]
dependencies = [
    'bionemo-core',
    # Version pins for the pip package. If updating these, also update the image pins in requirements.txt.
    # Ideally we should allow these dependencies to float in the package definition.
    'torch-cluster==1.6.3',
    'torch-geometric==2.5.0',
    'torch-scatter==2.1.2',
    'torch_sparse==0.6.18',
    'rdkit==2023.9.6',
]

# Make sure that the data CSV files are being packaged alongside the python files.
[tool.setuptools.package-data]
"bionemo.geometric" = ["**/*.csv"]

[tool.setuptools.packages.find]
where = ["src"]
include = ["bionemo.*"]
namespaces = true
exclude = ["test*."]

[tool.setuptools.dynamic]
version = { file = "VERSION" }

[tool.uv]
cache-keys = [{ git = true }]