--- a +++ b/sub-packages/bionemo-geometric/pyproject.toml @@ -0,0 +1,38 @@ +[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 }]