pyscfad/pyproject.toml at main · fishjojo/pyscfad · GitHub

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[build-system]
requires = ["setuptools>=65"]
build-backend = "setuptools.build_meta"

[project]
name = "pyscfad"
dynamic = ["version"]
description = "PySCF with autodiff"
readme = { file = "README.md", content-type = "text/markdown" }
requires-python = ">=3.11"
license = { text = "Apache-2.0" }

authors = [
  { name = "Xing Zhang", email = "zhangxing.nju@gmail.com" },
]

dependencies = [
  "jax>=0.7.1,<0.9",
  "pyscfadlib>=0.2.0",
  "pyscf>=2.3",
  "pyscf-properties",
]

classifiers = [
  "Development Status :: 3 - Alpha",
  "Topic :: Scientific/Engineering",
  "Intended Audience :: Science/Research",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "Programming Language :: Python :: 3.13",
  "Programming Language :: Python :: 3.14",
]

[project.optional-dependencies]
cuda12 = [
  "jax[cuda12]>=0.7.1,<0.9",
  "pyscfad-cuda12-plugin[with_cuda]>=0.2.0",
]

[project.urls]
Homepage = "https://github.com/fishjojo/pyscfad"

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

[tool.setuptools.packages.find]
exclude = ["examples", "*test*"]

[tool.setuptools]
include-package-data = true

[tool.setuptools.package-data]
"pyscfad.geomopt" = ["log.ini"]

[tool.pytest.ini_options]
addopts = """
--import-mode=importlib
-k "not _high_cost and not _skip"
--ignore=examples
"""