pyproject.toml

[project]
name = "bomlip-csp"
version = "0.1.0"
description = "Add your description here"
readme = "README.md"
requires-python = ">=3.10, <3.11"
dependencies = [
    "ase==3.23.0",
    "networkx==3.2.1",
    "numpy==1.26.4",
    "pyyaml>=6.0.3",
    "rdkit-pypi>=2022.9.5",
    "scipy==1.14.1",
    "setuptools>=82.0.1",
    "torch",
    "torch-geometric>=2.7.0",
    "torch-scatter==2.1.2",
    "tqdm==4.67.1",
    "mace-torch",
    "joblib>=1.5.3",
    "cuequivariance-torch",
    "fasteq>=0.1.0",
]

[tool.uv.sources]
torch = { path = "../whl/torch-2.5.1+das.opt1.dtk25042-cp310-cp310-manylinux_2_28_x86_64.whl" }
mace-torch = { path = "./mace", editable = true } 
cuequivariance-torch = { path = "./cuequivariance_torch/cuequivariance_torch", editable = true }
fasteq = { path = "./FastEq", editable = true } 

[tool.uv]
no-build-isolation-package = [
    "fasteq",
]

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[tool.hatch.build.targets.wheel]
packages = ["basic_function", "mace-bench/src/batchopt"]

[tool.uv.extra-build-dependencies]
torch-scatter = ["torch"]
cuequivariance-torch = ["hatchling"]