basisopt/pyproject.toml at main · robashaw/basisopt · GitHub

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[tool.poetry]
name = "basisopt"
version = "1.0.1a"
license = 'MIT'
description = 'Automatic basis set optimization for quantum chemistry'
authors = ["Robert Shaw <robertshaw383@gmail.com>",
	 	   "Grant Hill <grant.hill@sheffield.ac.uk"]
readme = "README.md"

[tool.poetry.dependencies]
python = ">=3.9,<3.12"
numpy = "^1.24.2"
colorlog = "^6.7.0"
scipy = "^1.10.1"
pandas = "^1.5.3"
monty = "^2022.9.9"
basis-set-exchange = "^0.9"
mendeleev = "0.9"
matplotlib = {version = "^3.7.1", optional = true}

[tool.poetry.group.dev.dependencies]
pytest = "^7.2.2"
black = "^23.1.0"
flake8 = "^6.0.0"
flake8-pyproject = "^1.2.2"
pytest-cov = "^4.0.0"
codecov = "^2.1.12"
sphinx = "^6.1.3"
sphinx-rtd-theme = "^1.2.0"
isort = "^5.12.0"

[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"

[tool.isort]
profile = "black"

[tool.black]
skip-string-normalization = true
line-length = 100

[tool.flake8]
ignore = [
    # Line length
    "E501",
    # These conflict with black
    "E203",
    "W503",
    "W504",
    # These conflict with isort
    "E402",
    # Ignore bugbear warning about warning stacklevel
    "B028",
	# Ignore the 'ambiguous variable name l' warning
	# (angular momentum quantum number being l is standard)
	"E741",
    # Okay to put exceptions in the Raises section that aren't raised in the method body
    "DAR402",
]
per-file-ignores = [
	"basisopt/api.py:F401", # import testing for parallelism
]
max-line-length = 100
# Use google-style docstrings as defined here: https://google.github.io/styleguide/pyguide.html
docstring_style = "google"
# 'long' strictness means full docstrings are only enforced if Arguments or Returns is defined
strictness = "long"