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[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",
"ase",
"torch_dftd>=0.4.0",
"huggingface_hub",
"torch-geometric",
"safetensors"
]
[project.optional-dependencies]
m3gnet = ["matgl", "dgl", "torch<=2.2.1"]
mace = ["mace-torch"]
chgnet = ["chgnet"]
fairchem = ["fairchem"]
[project.urls]
Homepage = "https://github.com/atomind-ai/mlip-arena"
Issues = "https://github.com/atomind-ai/mlip-arena/issues"
[tool.ruff]
# Exclude a variety of commonly ignored directories.
extend-include = ["*.ipynb"]
exclude = [
".bzr",
".direnv",
".eggs",
".git",
".git-rewrite",
".hg",
".ipynb_checkpoints",
".mypy_cache",
".nox",
".pants.d",
".pyenv",
".pytest_cache",
".pytype",
".ruff_cache",
".svn",
".tox",
".venv",
".vscode",
"__pypackages__",
"_build",
"buck-out",
"build",
"dist",
"node_modules",
"site-packages",
"venv",
]
# Same as Black.
line-length = 88
indent-width = 4
[tool.ruff.lint]
select = [
"B", # flake8-bugbear
"C4", # flake8-comprehensions
"E", # pycodestyle error
"EXE", # flake8-executable
"F", # pyflakes
"FA", # flake8-future-annotations
"FBT003", # boolean-positional-value-in-call
"FLY", # flynt
"I", # isort
"ICN", # flake8-import-conventions
"PD", # pandas-vet
"PERF", # perflint
"PIE", # flake8-pie
"PL", # pylint
"PT", # flake8-pytest-style
"PYI", # flakes8-pyi
"Q", # flake8-quotes
"RET", # flake8-return
"RSE", # flake8-raise
"RUF", # Ruff-specific rules
"SIM", # flake8-simplify
"SLOT", # flake8-slots
"TCH", # flake8-type-checking
"TID", # tidy imports
"TID", # flake8-tidy-imports
"UP", # pyupgrade
"W", # pycodestyle warning
"YTT", # flake8-2020
]
ignore = [
"C408", # Unnecessary dict call
"PLR", # Design related pylint codes
"E501", # Line too long
"B028", # No explicit stacklevel
"EM101", # Exception must not use a string literal
"EM102", # Exception must not use an f-string literal
"G004", # f-string in Logging statement
"RUF015", # Prefer next(iter())
"RET505", # Unnecessary `elif` after `return`
"PT004", # Fixture does not return anthing
"B017", # pytest.raises
"PT011", # pytest.raises
"PT012", # pytest.raises"
"E741", # ambigous variable naming, i.e. one letter
"FBT003", # boolean positional variable in function call
"PERF203", # `try`-`except` within a loop incurs performance overhead (no overhead in Py 3.11+)
]
fixable = ["ALL"]
pydocstyle.convention = "google" |