pyproject.toml

[build-system]
requires=["flit_core >=3.2,<4"]
build-backend="flit_core.buildapi"

[project]
name="mlip_arena"
version="0.0.1"
authors=[
    {name="Yuan Chiang", email="cyrusyc@lbl.gov"},
]
description=""
readme="README.md"
requires-python=">=3.8"
keywords=[
    "pytorch",
    "machine-learning-interatomic-potentials",
    "huggingface",
    "deep-learning",
    "graph-neural-networks",
]
classifiers=[
    "Development Status :: 1 - Planning",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3 :: Only",
]
dependencies=[
    "torch>=2.0.0",
    "ase",
    "torch_dftd>=0.4.0",
    "huggingface_hub",
    "torch-geometric>=2.5.2",
    "safetensors"
]

[project.urls]
Homepage = "https://github.com/atomind-ai/mlip-arena"
Issues = "https://github.com/atomind-ai/mlip-arena/issues"

[tool.ruff]
# Enable the pycodestyle (`E`) and Pyflakes (`F`) rules by default.
# Unlike Flake8, Ruff doesn't enable pycodestyle warnings (`W`) or
# McCabe complexity (`C901`) by default.
select = [
    "I",      # isort
    "ICN",    # flake8-import-conventions
    "ISC",    # flake8-implicit-str-concat
    "PD",     # pandas-vet
    "SIM",    # flake8-simplify
    "SLOT",   # flake8-slots
    "TCH",    # flake8-type-checking
    "TID",    # flake8-tidy-imports
    "UP",     # pyupgrade
]
ignore = []