pyproject.toml

[build-system]
requires = ["setuptools>=61.0"]
build-backend = "setuptools.build_meta"

# Self-descriptive entries which should always be present
# https://packaging.python.org/en/latest/specifications/declaring-project-metadata/
[project]
name = "respondo"
description = "Library for response functions using ADC"
version = "0.0.5"
readme = "README.md"
authors = [
    { name = "Antonia Papapostolou, Maximilian Scheurer" }
]
license = {file = "LICENSE"}
# See https://pypi.org/classifiers/
classifiers = [
    "License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)",
    "Programming Language :: Python :: 3",
]
requires-python = ">=3.7"
# Declare any run-time dependencies that should be installed with the package.
dependencies = [
    "adcc >= 0.15.16",
    "numpy >= 1.14",
]
keywords=[
    "electronic", "structure", "computational", "chemistry", "quantum",
    "spectroscopy", "response", "theory", "molecular", "properties",
    "ADC",
]


# Update the urls once the hosting is set up.
[project.urls]
"Source" = "https://github.com/gator-program/respondo"
#"Documentation" = "https://{{cookiecutter.repo_name}}.readthedocs.io/"

[project.optional-dependencies]
test = [
  "pytest>=6.1.2",
  "pytest-cov",
  "pytest-runner",
  "pyscf",
  "zarr",
]

[tool.setuptools]
# This subkey is a beta stage development and keys may change in the future, see https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html for more details
#
# As of version 0.971, mypy does not support type checking of installed zipped
# packages (because it does not actually import the Python packages).
# We declare the package not-zip-safe so that our type hints are also available
# when checking client code that uses our (installed) package.
# Ref:
# https://mypy.readthedocs.io/en/stable/installed_packages.html?highlight=zip#using-installed-packages-with-mypy-pep-561
zip-safe = false
# Let setuptools discover the package in the current directory,
# but be explicit about non-Python files.
# See also:
#   https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html#setuptools-specific-configuration
# Note that behavior is currently evolving with respect to how to interpret the
# "data" and "tests" subdirectories. As of setuptools 63, both are automatically
# included if namespaces is true (default), even if the package is named explicitly
# (instead of using 'find'). With 'find', the 'tests' subpackage is discovered
# recursively because of its __init__.py file, but the data subdirectory is excluded
# with include-package-data = false and namespaces = false.
include-package-data = false
[tool.setuptools.packages.find]
namespaces = false
where = ["."]
exclude = ["*.test*", "test_*"]

# Ref https://setuptools.pypa.io/en/latest/userguide/datafiles.html#package-data
[tool.setuptools.package-data]
respondo = [
    "py.typed"
]

[tool.isort]
profile = "black"

[tool.black]
line-length = 100

[tool.ruff]
line-length = 100
ignore = ["E741"]