skala/pyproject.toml at main · microsoft/skala · GitHub

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[build-system]
requires = ["setuptools"]
build-backend = "setuptools.build_meta"

[project]
name = "skala"
version = "1.1.1"
description = "Skala Exchange Correlation Functional"
authors = []
license-files = ["LICENSE.txt"]
readme = "README.md"
keywords = []
classifiers = [
    "Programming Language :: Python :: 3",
    "Development Status :: 5 - Production/Stable",
]
requires-python = ">=3.10"
dependencies = [
    "ase",
    "azure-core",
    "azure-identity",
    "dftd3",
    "e3nn",
    "huggingface_hub",
    "numpy",
    "opt_einsum_fx",
    "pyscf",
    "qcelemental",
    "torch"
]

optional-dependencies.dev = [
    "pre-commit",
    "pytest",
    "pytest-cov",
]
optional-dependencies.doc = [
    "myst-nb",
    "sphinx",
    "sphinx-book-theme",
    "sphinx-design",
    "sphinxcontrib-bibtex",
    "sphinxcontrib-moderncmakedomain",
    "sphinx-fortran",
]

urls.repository = "https://github.com/microsoft/skala"
urls.documentation = "https://microsoft.github.io/skala"
urls.homepage = "https://aka.ms/dft"

[tool.ruff]
target-version = "py311"
src = ["src"]

[tool.ruff.lint]
extend-select = [
  "B", # flake8-bugbear
  "D417", # undocumented-param in docstring
  "UP", # pyupgrade
]
extend-ignore = [
  "UP015", # redundant-open-modes
]

[tool.ruff.lint.isort]
detect-same-package = true

[tool.black]
line-length = 100