vasppy/pyproject.toml at main · bjmorgan/vasppy · GitHub

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[build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "vasppy"
version = "1.0.0"
description = "Python utilities for working with VASP inputs and outputs"
readme = "README.md"
authors = [
    {name = "Benjamin J. Morgan", email = "bjm42@bath.ac.uk"}
]
license = {text = "MIT"}
keywords = ["vasp"]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Programming Language :: Python :: 3.14",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
requires-python = ">=3.11"
dependencies = [
    "monty",
    "numpy",
    "pandas",
    "pymatgen>=2023.6.28",
    "PyYAML",
    "scipy>=1.4.1",
    "tqdm",
    "lxml",
]

[project.optional-dependencies]
dev = [
    "pytest>=7.0",
    "pytest-cov>=4.0",
    "mypy>=1.0",
    "types-PyYAML",
    "scipy-stubs",
    "pylint>=2.15",
    "coverage[toml]>=7.0",
]
docs = [
    "sphinx>=6.0",
    "sphinx-rtd-theme",
    "nbsphinx",
]

[project.urls]
Homepage = "https://github.com/bjmorgan/vasppy"
Documentation = "https://vasppy.readthedocs.io"
Repository = "https://github.com/bjmorgan/vasppy"
"Bug Tracker" = "https://github.com/bjmorgan/vasppy/issues"

[project.scripts]
check_species = "vasppy.scripts.check_species:main"
checkforce = "vasppy.scripts.checkforce:main"
convergence_testing = "vasppy.scripts.convergence_testing:main"
murnfit = "vasppy.scripts.murnfit:main"
vasp_summary = "vasppy.scripts.vasp_summary:main"
poscar_to_cif = "vasppy.scripts.poscar_to_cif:main"
potcar_spec = "vasppy.scripts.potcar_spec:main"
effective_mass = "vasppy.scripts.effective_mass:main"
fat_bands = "vasppy.scripts.fat_bands:main"
poscar_to_xtl = "vasppy.scripts.poscar_to_xtl:main"
proc_poscar = "vasppy.scripts.proc_poscar:main"
rotate_poscar = "vasppy.scripts.rotate_poscar:main"
spacegroup = "vasppy.scripts.spacegroup:main"
vasp_grid = "vasppy.scripts.vasp_grid:main"
r2r2_expansion = "vasppy.scripts.r2r2_expansion:main"

[tool.setuptools]
packages = ["vasppy", "vasppy.scripts", "vasppy.data"]

[tool.setuptools.package-data]
vasppy = ["data/*.yaml"]

[tool.coverage.run]
source = ["vasppy"]
omit = [
    "*/python?.?/*",
    "*/lib-python/?.?/*.py",
    "*/lib_pypy/_*.py",
    "*/site-packages/ordereddict.py",
    "*/site-packages/nose/*",
    "*/unittest2/*",
    "docs",
]

[tool.mypy]
python_version = "3.11"
warn_return_any = true
warn_unused_configs = true
disallow_untyped_defs = false