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pyproject.toml
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[build-system]
requires = ["ase", "numpy", "setuptools", "scipy", "versioneer[toml]==0.29"]
build-backend = "setuptools.build_meta"
[project]
name = "structuretoolkit"
description = "build, analyse and visualise atomistic structures for materials science"
authors = [
{ name = "Jan Janssen", email = "[email protected]" },
]
readme = "README.md"
license = { file = "LICENSE" }
keywords = ["pyiron"]
requires-python = ">=3.9, <3.13"
classifiers = [
"Development Status :: 5 - Production/Stable",
"Topic :: Scientific/Engineering :: Physics",
"License :: OSI Approved :: BSD License",
"Intended Audience :: Science/Research",
"Operating System :: OS Independent",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
]
dependencies = [
"ase==3.24.0",
"numpy==1.26.4",
"scipy==1.15.2",
]
dynamic = ["version"]
[project.urls]
Homepage = "https://github.com/pyiron/structuretoolkit"
Documentation = "https://github.com/pyiron/structuretoolkit"
Repository = "https://github.com/pyiron/structuretoolkit"
[project.optional-dependencies]
dscribe = ["dscribe==2.1.1"]
grainboundary = [
"aimsgb==1.1.1",
"pymatgen==2025.3.10",
]
pyscal = ["pyscal3==3.2.7"]
nglview = ["nglview==3.1.4"]
matplotlib = ["matplotlib==3.10.1"]
plotly = ["plotly==6.0.1"]
clusters = ["scikit-learn==1.6.1"]
symmetry = ["spglib==2.6.0"]
surface = [
"spglib==2.6.0",
"pymatgen==2025.3.10",
]
phonopy = [
"phonopy==2.38.0",
"spglib==2.6.0",
]
pyxtal = ["pyxtal==1.0.7"]
[tool.setuptools.packages.find]
include = ["structuretoolkit*"]
[tool.setuptools.dynamic]
version = {attr = "structuretoolkit.__version__"}
[tool.ruff]
exclude = [".ci_support", "tests", "setup.py", "_version.py"]
[tool.ruff.lint]
select = [
# pycodestyle
"E",
# Pyflakes
"F",
# pyupgrade
"UP",
# flake8-bugbear
"B",
# flake8-simplify
"SIM",
# isort
"I",
# flake8-comprehensions
"C4",
# eradicate
"ERA",
# pylint
"PL",
]
ignore = [
# ignore functions in argument defaults
"B008",
# ignore exception naming
"B904",
# ignore line-length violations
"E501",
# ignore equality comparisons for numpy arrays
"E712",
# ignore bare except
"E722",
# ignore ambiguous variable name
"E741",
# Too many arguments in function definition
"PLR0913",
# Magic value used in comparison
"PLR2004",
# Too many branches
"PLR0912",
# Too many statements
"PLR0915",
]
[tool.versioneer]
VCS = "git"
style = "pep440-pre"
versionfile_source = "structuretoolkit/_version.py"
parentdir_prefix = "structuretoolkit"
tag_prefix = "structuretoolkit-"