pyproject.toml

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

[project]
name="mlip-arena"
version="0.1.3"
authors=[
    {name="Yuan Chiang", email="[email protected]"},
]
description="Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond error-based regression metrics"
readme=".github/README.md"
requires-python=">=3.9"
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=[
    "loguru",
    "ase>=3.26.0",
    "pymatgen",
    "torch",
    "huggingface_hub",
    "datasets",
    "safetensors",
    "prefect[dask]",
    "dask",
    "dask_jobqueue",
    "tables",
    "MDAnalysis", # mof
]

[project.optional-dependencies]
app = [
    "streamlit==1.43.2",
    "plotly",
]
test = [
    "torch==2.4.0",
    "torch_dftd==0.4.0",
    "e3nn==0.5.0",
    "dgl",
    "chgnet==0.3.8",
    "sevenn==0.9.3.post1",
    "alignn==2024.5.27",
    "mattersim==1.1.2",
    "torchani==2.2.4",
    "pytest",
    "pytest-xdist",
    "prefect==3.2.13",
    "pymatgen>=2025.1.9",
    "MDAnalysis", # mof,
    "streamlit==1.43.2"
]
mace = [
    "mace-torch==0.3.12",
]
matgl = [
    "matgl==1.2.6",
]
fairchem = [
    "hydra-core",
    "fairchem-core==1.10.0",
]
orb = [
    "orb-models==0.4.0",
    "pynanoflann@git+https://github.com/dwastberg/pynanoflann#egg=af434039ae14bedcbb838a7808924d6689274168",
]
deepmd = [
    "torch==2.2.0",
    "deepmd-kit@git+https://github.com/deepmodeling/[email protected]"
]

[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
    "PD901",
]
fixable = ["ALL"]
pydocstyle.convention = "google"