uptpp/pyproject.toml at master · ml-jku/uptpp · GitHub

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[project]
name = "uptpp"
version = "0.1.0"
description = "Latent point set neural operators for dynamic system state transitions"
readme = "README.md"
requires-python = ">=3.11,<3.14"
dependencies = [
    # PyTorch — pinned to 2.10.x (torch-cluster compatibility ceiling)
    "torch==2.10.*",
    "torchvision",
    "torchaudio",
    # PyTorch Geometric ecosystem
    "torch-geometric",
    "torch-cluster",
    "torch-scatter",
    "torch-spline-conv",
    "torchmetrics",
    # Training framework
    "lightning",
    # Configuration
    "hydra-core",
    "hydra-colorlog",
    "hydra-optuna-sweeper",
    "omegaconf",
    "rootutils",
    # Scientific computing
    "numpy",
    "scipy",
    "scikit-learn",
    "pandas",
    "h5py",
    # Molecular dynamics
    "mdtraj",
    "mrcfile",
    # Visualization & logging
    "matplotlib",
    "plotly",
    "wandb",
    # ML utilities
    "einops",
    "kappamodules",
    "pykeops",
    "tqdm",
    "rich",
]

[tool.uv]
constraint-dependencies = ["torch==2.10.*"]
# PyG uses an HTML find-links page, not a PEP 503 index
find-links = ["https://data.pyg.org/whl/torch-2.10.0+cu128.html"]
# Force pre-built wheels; do not attempt to build from source
no-build-package = ["torch-cluster", "torch-scatter", "torch-spline-conv"]

[tool.uv.sources]
torch = [
    { index = "pytorch-cu129", marker = "sys_platform == 'linux'" },
    { index = "pytorch-cpu",   marker = "sys_platform != 'linux'" },
]
torchvision = [
    { index = "pytorch-cu129", marker = "sys_platform == 'linux'" },
    { index = "pytorch-cpu",   marker = "sys_platform != 'linux'" },
]
torchaudio = [
    { index = "pytorch-cu129", marker = "sys_platform == 'linux'" },
    { index = "pytorch-cpu",   marker = "sys_platform != 'linux'" },
]

[[tool.uv.index]]
name = "pytorch-cu129"
url = "https://download.pytorch.org/whl/cu129"
explicit = true

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

[tool.hatch.build.targets.wheel]
packages = ["src"]

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