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pyproject.toml
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[build-system]
requires = ["ase", "numpy", "scipy", "setuptools", "spglib", "versioneer[toml]==0.29"]
build-backend = "setuptools.build_meta"
[project]
name = "atomistics"
description = "Interfaces for atomistic simulation codes and workflows"
authors = [
]
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==3.25.0",
"numpy==1.26.4",
"scipy==1.15.2",
"spglib==2.6.0",
]
dynamic = ["version"]
[project.urls]
Homepage = "https://github.com/pyiron/atomistics"
Documentation = "https://atomistics.readthedocs.io"
Repository = "https://github.com/pyiron/atomistics"
[project.optional-dependencies]
phonopy = [
"phonopy==2.38.1",
"seekpath==2.1.0",
"structuretoolkit==0.0.32",
]
gpaw = [
"gpaw==24.6.0",
]
lammps = [
"pylammpsmpi==0.2.33",
"jinja2==3.1.6",
"pandas==2.2.3",
"pyiron_lammps==0.4.1",
]
lammps_phonons = [
"pylammpsmpi==0.2.33",
"jinja2==3.1.6",
"pandas==2.2.3",
"dynaphopy==1.17.16",
"pyiron_lammps==0.4.1",
]
experimental = [
"lxml==5.4.0",
"mendeleev==0.19.0",
"pandas==2.2.3",
"requests==2.32.3",
]
sphinxdft = [
"sphinx-parser==0.0.1"
]
qe = [
"pwtools==1.3.0"
]
tqdm = [
"tqdm==4.67.1"
]
vasp = [
"pyiron_vasp==0.2.5"
]
[tool.setuptools.packages.find]
include = ["atomistics*"]
[tool.setuptools.dynamic]
version = {attr = "atomistics.__version__"}
[tool.ruff]
exclude = [".ci_support", "docs", "notebooks", "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 function call in argument defaults
"B008",
# ignore cache
"B019",
# ignore star-arg unpacking after a keyword argument
"B026",
# ignore line-length violations
"E501",
# ignore unused imports in init files
"F401",
# ignore invalid format for __all__
"PLE0605",
# Too many arguments in function definition
"PLR0913",
# Magic value used in comparison
"PLR2004",
# Too many statements
"PLR0915",
# ignore overwritten variables in for-loop
"PLW2901",
# ignore key in type
"SIM118",
]
[tool.versioneer]
VCS = "git"
style = "pep440-pre"
versionfile_source = "atomistics/_version.py"
parentdir_prefix = "atomistics"
tag_prefix = "atomistics-"