muse/pyproject.toml at main · chiang-yuan/muse · GitHub

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[build-system]
requires      = ["setuptools>=61.0.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "muse-xtal"
version = "0.2.0"
description = "Build amorphous solids and liquid mixtures from Materials Project structures using Packmol and machine learning interatomic potentials"
authors = [{ name = "Yuan Chiang", email = "cyrusyc@lbl.gov" }]
license = { file = "LICENSE" }
readme = "README.md"
requires-python = ">=3.10"
keywords = [
    "materials-science",
    "molecular-dynamics",
    "amorphous-solids",
    "liquid-mixtures",
    "packmol",
    "machine-learning-interatomic-potentials",
]
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3 :: Only",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
dependencies = [
    "ase>=3.22.0",
    "matplotlib>=3.5",
    "numpy>=1.22",
    "scipy>=1.7",
    "mp-api>=0.45.0",
    "pymatgen>=2023.7.1",
    "monty>=2023.5.8",
    "matcalc>=0.0.4",
    "python-dotenv",
]

[project.optional-dependencies]
dev = [
    "ruff",
    "pre-commit",
    "pytest",
    "pytest-cov",
]
mace = [
    "mace-torch>=0.3.0",
]

docs = [
    "mkdocs-material",
    "mkdocstrings[python]",
]

[project.urls]
Homepage      = "https://github.com/chiang-yuan/muse"
Documentation = "https://chiang-yuan.github.io/muse"
Repository    = "https://github.com/chiang-yuan/muse"
Issues        = "https://github.com/chiang-yuan/muse/issues"

[tool.setuptools.packages.find]
include = ["muse*"]
exclude = ["tests", "lab"]

[tool.ruff]
extend-include = ["*.ipynb"]
line-length = 88
indent-width = 4
target-version = "py310"
exclude = [
    ".bzr", ".direnv", ".eggs", ".git", ".git-rewrite", ".hg",
    ".ipynb_checkpoints", ".mypy_cache", ".nox", ".pants.d", ".pytype",
    ".ruff_cache", ".svn", ".tox", ".venv", "__pypackages__",
    "_build", "buck-out", "build", "dist", "node_modules", "venv",
]

[tool.ruff.lint]
select = [
  "E4", "E7", "E9",  # pycodestyle errors
  "F",       # pyflakes
  "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 = []

fixable = ["ALL"]
unfixable = []

[tool.ruff.lint.per-file-ignores]
"*.ipynb" = ["E402"]

[tool.ruff.format]
quote-style = "double"
indent-style = "space"
skip-magic-trailing-comma = false
line-ending = "auto"
docstring-code-format = true

[tool.ruff.lint.pydocstyle]
convention = "google"

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
python_functions = ["test_*"]
addopts = "-v --tb=short"