pyproject.toml

[project]
name = "torchmd-net"
description = "TorchMD-NET provides state-of-the-art neural networks potentials for biomolecular systems"
authors = [{ name = "Acellera", email = "info@acellera.com" }]
readme = "README.md"
requires-python = ">=3.8"
dynamic = ["version"]
classifiers = [
  "Programming Language :: Python :: 3",
  "Operating System :: POSIX :: Linux",
]
dependencies = [
  "h5py",
  # "nnpops",
  "torch>=2.5",
  "torch_geometric",
  "lightning",
  "tqdm",
  "pandas",
]

[project.urls]
"Homepage" = "https://github.com/torchmd/torchmd-net"
"Bug Tracker" = "https://github.com/torchmd/torchmd-net/issues"

[project.scripts]
torchmd-train = "torchmdnet.scripts.train:main"

[tool.setuptools_scm]

[tool.setuptools.packages.find]
where = [""]
include = ["torchmdnet*"]
namespaces = false

[build-system]
requires = ["setuptools>=64", "setuptools-scm>=8", "torch>=2.5"]
build-backend = "setuptools.build_meta"