pyproject.toml

[tool.poetry]
name = "ipsuite"
version = "0.2.4"
description = "A suite of tools for machine learned interatomic potentials."
authors = ["zincwarecode <zincwarecode@gmail.com>"]
keywords = ["data-version-control", "machine-learning", "reproducibility", "interatomic potentials"]
license = "License :: OSI Approved :: Eclipse Public License 2.0 (EPL-2.0)"
readme = "README.md"

[tool.poetry.urls]
documentation = "https://ipsuite.readthedocs.io"
repository = "https://github.com/zincware/ipsuite"

[tool.poetry.dependencies]
# tensorflow-io-gcs-filesystem
python = ">=3.10,<4.0.0"

znh5md = "^0.4.1"
ase = "^3.23"

seaborn = "^0.12.2"
cp2k-input-tools = "^0.9"
cp2k-output-tools = "^0.5.0"

lazy-loader = "0.4"
zntrack = "0.8.1"
uncertainty-toolbox = "^0.1.1"
rdkit2ase = "^0.1.4"

[tool.poetry.group.GAP.dependencies]
quippy-ase = "^0.9.12"
xmltodict = "^0.13.0"

[tool.poetry.group.d3.dependencies]
torch-dftd = "^0.4.0"

[tool.poetry.group.dev.dependencies]
pre-commit = "^3.4.0"
pytest = "^7.2.1"
coverage = "^7.2.1"
imageio = "^2.28.1"
dvc-s3 = "^3.0.1"
mdanalysis = "^2.7.0"

[tool.poetry.group.notebook.dependencies]
jupyterlab = "^3.6.1"
ipywidgets = "^8.0.6"


[tool.poetry.group.docs.dependencies]
sphinx = "^7.2.6"
furo = "^2024.1.29"
sphinx-copybutton = "^0.5.2"

[tool.poetry.extras]
comparison = ["h5py", "tensorflow", "dscribe"]
gap = ["quippy-ase", "xmltodict"]
d3 = ["torch-dftd"]

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

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

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


[tool.ruff]

# Exclude a variety of commonly ignored directories.
exclude = [
    ".bzr",
    ".direnv",
    ".eggs",
    ".git",
    ".hg",
    ".mypy_cache",
    ".nox",
    ".pants.d",
    ".pytype",
    ".ruff_cache",
    ".svn",
    ".tox",
    ".venv",
    "__pypackages__",
    "_build",
    "buck-out",
    "build",
    "dist",
    "node_modules",
    "venv",
    "tests",
]

# Same as Black.
line-length = 90

# Assume Python 3.10.
target-version = "py310"

[tool.ruff.lint]
# Enable pycodestyle (`E`) and Pyflakes (`F`) codes by default.
select = ["A", "B", "C", "E", "F", "I", "C90", "C4", "TID", "PTH"] #  "D", "S"
# ignore = ["D203", "D213", "D104", "D102", "D100", ]
ignore = [
    "B905", # not supported in older python versions
]

[tool.codespell]
ignore-words-list = "dscribe"
skip = "poetry.lock,ipsuite/static_data/*,docs/source/examples/06_Bootstrapping_Datasets.ipynb"