pyproject.toml

# Configuration for the EasyCrystallography project

[project]
name = 'easycrystallography'
version = '0.6.0'
description = 'Crystallography in EasyScience'
authors = [{name = 'EasyCrystallography contributors'}]
readme = 'README.md'
license = { file = 'LICENSE' }
classifiers = [
    'Topic :: Scientific/Engineering',
    'Development Status :: 4 - Beta',
    'License :: OSI Approved :: BSD License',
    'Operating System :: OS Independent',
    'Programming Language :: Python :: 3 :: Only',
    'Programming Language :: Python :: 3',
    'Programming Language :: Python :: 3.9',
    'Programming Language :: Python :: 3.10',
    'Programming Language :: Python :: 3.11',
    'Programming Language :: Python :: 3.12'
]
requires-python = '>=3.9,<3.13'
dependencies = [
    'asteval',
    'numpy<2.0',
    'pint',
    'uncertainties',
    'xarray',
    'gemmi',
    'periodictable',
    'easyscience',
]

[project.optional-dependencies]
dev = [
    'build',  # for building the package
    'pytest',  # for testing
    'pytest-xdist',  # for parallel testing
    'pytest-cov',  # for coverage
    'ruff',  # for linting
]

[project.urls]
homepage = 'https://github.com/EasyScience/EasyCrystallography'
documentation = 'https://easyscience.github.io/EasyCrystallography'
source = 'https://github.com/EasyScience/EasyCrystallography'
tracker = 'https://github.com/EasyScience/EasyCrystallography/issues'

# Select the build system hatch -- Python project manager
# https://hatch.pypa.io/

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

# Configuration for the hatch

[tool.hatch.metadata]
allow-direct-references = true

[tool.hatch.build.targets.wheel]
packages = ['src/easycrystallography']

# Configuration for ruff -- Python linter and code formatter
# https://docs.astral.sh/ruff/rules/

[tool.ruff]
line-length = 127
indent-width = 4
exclude = [
    'docs_old',
    'examples_old',
    'tests'
]

[tool.ruff.format]
quote-style = 'single'
indent-style = 'space'  # PEP 8 recommends using spaces over tabs for indentation.
line-ending = 'lf'  # Line endings will be converted to \n. The default line ending on Unix.

[tool.ruff.lint.isort]
force-single-line = true

[tool.ruff.lint.per-file-ignores]
# allow asserting in test files
'*test_*.py' = ['S101']

[tool.ruff.lint]
select = [
    # flake8 settings from existing CI setup
    'E9', 'F63', 'F7', 'F82',
    # pycodestyle
    'E', 'W',
    # Pyflakes
    'F',
    # pyupgrade
    #'UP',
    # flake8-bugbear
    #'B',
    # flake8-simplify
    #'SIM',
    # isort
    'I',
    # flake8-bandit
    'S',
]