[build-system]
requires = ["setuptools>=61"]
build-backend = "setuptools.build_meta"

[project]
name = "magnet-nmr"
version = "0.1.0"
description = "MagNET: equivariant neural networks for NMR chemical-shift (shielding) prediction"
readme = {text = "MagNET: equivariant neural networks for NMR chemical-shift (shielding) prediction. Models, datasets, install instructions, and usage examples are at https://github.com/ekwan/MagNET", content-type = "text/markdown"}
requires-python = ">=3.9"
license = "MIT"

# torch_geometric is pinned to 2.6.x because 2.7+ requires pyg-lib for radius_graph.
#
# torch_scatter and torch_cluster are deliberately NOT listed here. They have no plain-PyPI
# wheels for our platforms, so pip would try to build them from source and fail; they must come
# from the PyG wheel index, keyed to the exact torch version:
#     pip install torch_scatter torch_cluster --find-links https://data.pyg.org/whl/torch-2.5.0+cpu.html
# The `pyg` extra records this so `pip install magnet-nmr[pyg]` documents the two, but the
# --find-links index is still required for the install to resolve.
dependencies = [
    "torch==2.5.0",
    "torch_geometric==2.6.1",
    "pytorch_lightning>=2.0",
    "e3nn>=0.5",
    "numpy",
]

[project.optional-dependencies]
examples = ["h5py"]
pyg = ["torch_scatter", "torch_cluster"]

# The importable package `magnet` lives in this directory (package-dir maps it to ".").
[tool.setuptools]
packages = [
    "magnet",
    "magnet.eqV2",
    "magnet.eqV2.ocpmodels",
    "magnet.eqV2.ocpmodels.common",
    "magnet.eqV2.ocpmodels.models",
    "magnet.eqV2.ocpmodels.models.scn",
]

[tool.setuptools.package-dir]
"magnet" = "."

# the Wigner-D rotation table that wigner.py loads at import time
[tool.setuptools.package-data]
"magnet.eqV2" = ["Jd.pt"]