beep/pyproject.toml at main · QCMM/beep · GitHub

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[build-system]
requires = ["setuptools>=64", "setuptools-scm"]
build-backend = "setuptools.build_meta"

[project]
name = "beep"
version = "0.6.2"
description = "A binding energy evaluation platform and database for molecules on interstellar ice-grain mantels"
readme = "README.md"
license = {text = "BSD-3-Clause"}
authors = [
    {name = "Stefan Vogt-Geisse", email = "stvogtgeisse@qcmmlab.com"},
    {name = "Giulia M. Bovolenta"},
]
requires-python = ">=3.8"
dependencies = [
    "matplotlib",
    "scipy",
    "tqdm",
    "seaborn",
    "pydantic>=1.10,<2",
    "numpy<2",
    "pandas>=1.4,<1.5",
    "qcportal>=0.15,<0.50",
    "qcelemental>=0.25,<0.26",
    "networkx",
]

[project.optional-dependencies]
pre_exp = ["molsym"]
test = ["pytest"]

[project.scripts]
beep = "beep.cli:main"

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

[tool.pytest.ini_options]
testpaths = ["tests"]