PQSetup/pyproject.toml at main · MolarVerse/PQSetup · GitHub

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[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[project]
name = "pqsetup"
dynamic = ["version"]
description = "Prepare and validate PQ simulation inputs."
readme = "README.md"
license = "MIT"
license-files = ["LICENSE"]
authors = [
  { name = "MolarVerse" },
]
keywords = [
  "computational chemistry",
  "molecular dynamics",
  "simulation input",
]
classifiers = [
  "Development Status :: 3 - Alpha",
  "Intended Audience :: Science/Research",
  "License :: OSI Approved :: MIT License",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "Topic :: Scientific/Engineering :: Chemistry",
]
requires-python = ">=3.11"
dependencies = [
  "ase>=3.23",
  "fastapi>=0.115",
  "numpy>=2.0",
  "pydantic>=2.10",
  "python-multipart>=0.0.18",
  "scipy>=1.13",
  "uvicorn>=0.34",
]

[project.optional-dependencies]
docs = [
  "furo>=2024.8.6,<2027",
  "sphinx>=8,<9",
  "sphinx-copybutton>=0.5,<1",
  "sphinx-design>=0.6,<1",
]
test = [
  "httpx>=0.27",
  "pytest>=8.0",
]
dev = [
  "httpx>=0.27",
  "pytest>=8.0",
]

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

[project.urls]
Documentation = "https://molarverse.github.io/PQSetup/"
Repository = "https://github.com/MolarVerse/PQSetup"
Issues = "https://github.com/MolarVerse/PQSetup/issues"
PQ = "https://github.com/MolarVerse/PQ"

[tool.hatch.version]
path = "pqsetup/__init__.py"

[tool.hatch.build.targets.wheel]
packages = ["pqsetup"]

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-q"
markers = [
  "integration: runs PQ with an installed external runner",
]