pyproject.toml

[build-system]
requires = ['hatchling']
build-backend = 'hatchling.build'

[project]
name = 'pengwann'
dynamic = ['version']
description = 'Computation of chemical bonding descriptors from Wannier functions'
readme = 'README.md'
authors = [
  {name = 'Patrick J. Taylor', email = 'pjt35@bath.ac.uk'}
]
maintainers = [
  {name = 'Patrick J. Taylor', email = 'pjt35@bath.ac.uk'}
]
classifiers = [
  'Development Status :: 3 - Alpha',
  'Intended Audience :: Science/Research',
  'License :: OSI Approved :: GNU General Public License v3 (GPLv3)',
  'Natural Language :: English',
  'Operating System :: OS Independent',
  'Programming Language :: Python :: 3.10',
  'Programming Language :: Python :: 3.11',
  'Programming Language :: Python :: 3.12',
  'Programming Language :: Python :: 3.13',
  'Topic :: Scientific/Engineering',
  'Topic :: Scientific/Engineering :: Chemistry',
  'Topic :: Scientific/Engineering :: Physics'
]
requires-python = '>=3.10'
dependencies = [
  'numpy>=2',
  'pymatgen>=2022.0.3',
  'scipy',
  'tqdm'
]

[project.optional-dependencies]
dev = [
  'pyright',
  'pytest',
  'pytest-cov',
  'pytest-datadir',
  'pytest-random-order',
  'pytest-regressions',
  'ruff',
  'scipy-stubs',
  'types-tqdm'
]

docs = [
  'myst_parser',
  'numpydoc',
  'pydata-sphinx-theme',
  'sphinx',
  'sphinxcontrib-bibtex'
]

[project.urls]
homepage = 'https://github.com/PatrickJTaylor/pengWann'

[tool.hatch.build]
include = ['pengwann']

[tool.hatch.version]
path = 'pengwann/version.py'

[tool.pyright]
include = ['pengwann']

[tool.coverage.run]
concurrency = ['multiprocessing']
parallel = true
sigterm = true

[tool.coverage.report]
omit = [
  'pengwann/__init__.py',
  'pengwann/version.py'
]

[tool.pytest.ini_options]
addopts = '--random-order --cov-report xml --cov=pengwann'
testpaths = ['tests']