pyproject.toml

[tool.poetry]
name = "dfttoolkit"
version = "0.2.1"
description = "A collection of python modules and libraries for several DFT codes to handle input and output."
authors = [
    "Lukas Hoermann <lukas.hoermann@warwick.ac.uk>",
    "Dylan Morgan <dylan.morgan@warwick.ac.uk",
]
license = "GPL-3.0"
readme = "README.md"

[tool.poetry.dependencies]
python = ">=3.10,<3.13"
numpy = ">=2,<2.1"
scipy = "^1.13.0"
ase = "^3.22.1"
pyyaml = "^6.0.1"
spglib = "^2.5.0"
networkx = "^3.3"
numba = "^0.60.0"
click = "^8.1.7"

[tool.poetry.group.dev]
optional = true

[tool.poetry.group.dev.dependencies]
ruff = ">=0.3.5,<0.9.0"
pyright = "^1.1.373"
ptpython = "^3.0.26"
pytest = "^8.2.0"
pytest-cov = "^5.0.0"
coveralls = "^4.0.1"
interrogate = "^1.7.0"

[tool.poetry.group.docs]
optional = true

[tool.poetry.group.docs.dependencies]
sphinx = ">=7.4.7,<9.0.0"
furo = "^2024.7.18"
# sphinx-rtd-theme = "^2.0.0"
# piccolo-theme = "^0.23.0"
sphinx-pyproject = "^0.3.0"
myst-parser = ">=3.0.1,<5.0.0"

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

[tool.sphinx-pyproject]
project = "dfttoolkit"
author = "Lukas Hoermann, Dylan Morgan"
copyright = "2024-2025, Lukas Hoermann, Dylan Morgan"
html_theme = "furo"
# html_theme = "sphinx_rtd_theme"
# html_theme = "piccolo_theme"
extensions = [
  "sphinx.ext.autodoc",
  "sphinx.ext.viewcode",
  "sphinx.ext.napoleon",
  "myst_parser",
]
templates_path = ["_templates",]
html_static_path = ["_static",]
exclude_patterns = [
  "build", 
  ".DS_Store",
]

[tool.ruff]
line-length = 88
indent-width = 4
target-version = "py310"

[tool.ruff.lint]
# select = ['']
ignore = ["E741", ]

[tool.pyright]
include = ["dfttoolkit"]
exclude = ["**/__pycache__"]

[tool.pytest.ini_options]
pythonpath = "dfttoolkit"
testpaths = ["tests"]
addopts = [
    "--import-mode=importlib",
]