workflow/pyproject.toml at main · libAtoms/workflow · GitHub

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[project]

name = "wfl"
requires-python = ">=3.9"
dependencies = [ "click>=7.0", "numpy<2", "ase>=3.22.1", "pyyaml", "spglib",
                 "docstring_parser", "expyre-wfl", "universalSOAP", "pandas" ]
readme = "README.md"
license = { file = "LICENSE" }
dynamic = ["version"]

[project.scripts]
    wfl = "wfl.cli.cli:cli"
    gap_rss_iter_fit = "wfl.cli.gap_rss_iter_fit:cli"
    dft_convergence_test = "wfl.cli.dft_convergence_test:cli"
    reactions_iter_fit = "wfl.cli.reactions_iter_fit:cli"

[tool.setuptools.packages.find]
    include = [ "wfl*" ]

[tool.setuptools.dynamic]
version = {attr  = "wfl.__version__"}

[project.optional-dependencies]
test = [
    "pytest",
    "mace-torch",
    "quippy-ase",
    "requests",
    "rdkit==2024.3.3",
]
doc = [
    "sphinx",
    "sphinx_click",
    "nbsphinx",
    "myst_parser",
    "sphinx_book_theme",
]
all = ["wfl[test,doc]"]