pyproject.toml

[tool.poetry]
name = "ase-md"
version = "0.1.0"
description = ""
authors = ["PythonFZ <fabian.zills@web.de>"]
readme = "README.md"
packages = [{include = "ase_md"}]

[tool.poetry.dependencies]
python = "^3.8"
zntrack = {git = "https://github.com/zincware/ZnTrack.git", rev = "main"}
ase = "^3.22.1"

[tool.poetry.group.dev.dependencies]
black = "^22.10.0"
ruff = "^0.0.149"
isort = "^5.10.1"
pylint = "^2.15.7"
jupyterlab = "^3.5.0"
pytest = "^7.2.0"
pytest-xdist = "^3.0.2"
coverage = "^6.5.0"

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

[tool.black]
line-length = 90
preview = true

[tool.isort]
profile = 'black'
multi_line_output = 3

[tool.ruff]
line-length = 90

select = ["E", "F", "D", "N", "C", "ANN"]
extend-ignore = [
    "D213", "D203", "N802", "N801"
]