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| [build-system] | |
| requires=["flit_core >=3.2,<4"] | |
| build-backend="flit_core.buildapi" | |
| [project] | |
| name="mlip_arena" | |
| version="0.0.1a0" | |
| 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=[ | |
| "ase", | |
| "torch", | |
| "torch_dftd>=0.4.0", | |
| "huggingface_hub", | |
| "datasets", | |
| "torch-geometric", | |
| "safetensors", | |
| "pymatgen" | |
| ] | |
| [project.optional-dependencies] | |
| m3gnet = ["matgl", "dgl", "torch<=2.2.1"] | |
| mace = ["mace-torch"] | |
| chgnet = ["chgnet"] | |
| fairchem = ["fairchem"] | |
| app = [ | |
| "streamlit", | |
| "plotly", | |
| "bokeh==2.4.3", | |
| "statsmodels" | |
| ] | |
| [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" |