pyproject.toml

[build-system]
requires = ["setuptools>=45", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "nequip"
dynamic = ["version"]
description = "NequIP is an open-source code for building E(3)-equivariant interatomic potentials."
readme = "README.md"
requires-python = ">=3.9"
license = {file = "LICENSE"}
authors = [
    {name = "The NequIP Developers", email = "allegro-nequip@g.harvard.edu"},
]
dependencies = [
    "torch>=2.2.0",
    "numpy",
    "matscipy",
    "ase",
    "lmdb",
    "tqdm",
    "e3nn>=0.5.6,<0.6.0",
    "pyyaml",
    "importlib_metadata; python_version<'3.10'",
    "hydra-core",
    "lightning",
    "torchmetrics>=1.6.0",
]

[project.urls]
Homepage = "https://github.com/mir-group/nequip"
Repository = "https://github.com/mir-group/nequip.git"
Documentation = "https://nequip.readthedocs.io/"

[project.scripts]
nequip-train = "nequip.scripts.train:main"
nequip-package = "nequip.scripts.package:main"
nequip-compile = "nequip.scripts.compile:main"

[tool.setuptools]
packages = {find = {include = ["nequip", "nequip.*"]}}

[tool.setuptools.dynamic]  # get version from nequip/_version.py
version = {attr = "nequip._version.__version__"}

[tool.flake8]
max-line-length = 127
select = ["E", "F", "W", "C"]
ignore = ["E226", "E501", "E741", "E743", "C901", "W503", "E203"]
exclude = [
    ".eggs",
    "*.egg",
    "build",
    "dist",
    "docs",
    ".git",
    "__pycache__",
    "examples",
    "tmp"
]