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[build-system]
requires=["flit_core >=3.2,<4"]
build-backend="flit_core.buildapi"
[project]
name="mlip-arena"
version="0.0.1a2"
authors=[
{name="Yuan Chiang", email="cyrusyc@lbl.gov"},
]
description="Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics"
readme=".github/README.md"
requires-python=">=3.10"
keywords=[
"pytorch",
"machine-learning-interatomic-potentials",
"huggingface",
"deep-learning",
"graph-neural-networks",
]
classifiers=[
"Development Status :: 1 - Planning",
"Programming Language :: Python",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Programming Language :: Python :: 3 :: Only",
]
dependencies=[
"ase",
"pymatgen",
"torch",
"huggingface_hub",
"datasets",
"safetensors",
"prefect>3.1.0",
"prefect-dask",
"dask",
"dask_jobqueue",
"tables",
]
[project.optional-dependencies]
app = [
"streamlit==1.38.0",
"plotly",
]
test = [
"torch==2.2.0",
"torch_dftd==0.4.0",
"nvidia-ml-py==12.560.30",
"e3nn==0.5.0",
"matgl==1.1.2",
"dgl==2.4.0",
"chgnet==0.3.8",
"fairchem-core==1.2.0",
"sevenn==0.9.3.post1",
"orb-models==0.4.0",
"pynanoflann@git+https://github.com/dwastberg/pynanoflann#egg=af434039ae14bedcbb838a7808924d6689274168",
"alignn==2024.5.27",
"mattersim==1.0.0rc9",
"pytest",
"pytest-xdist",
"prefect==3.1.11",
"pymatgen>=2025.1.9"
]
mace = [
"mace-torch==0.3.9",
]
deepmd = [
"torch==2.2.0",
"deepmd-kit@git+https://github.com/deepmodeling/deepmd-kit.git@v3.0.0b4"
]
[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+)
"F405", # 'module' may be undefined, or defined from star imports
"C0301", # Line too long
]
fixable = ["ALL"]
pydocstyle.convention = "google" |