pyproject.toml

###############################
# Configuration for the project
###############################

[project]
name = 'easydiffraction'
dynamic = ['version'] # Use versioningit to manage the version
description = 'Making diffraction data analysis and modelling easy'
authors = [
  { name = 'EasyDiffraction contributors', email = 'support@easydiffraction.org' },
]
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 = [
  'cryspy',              # Calculations of diffraction patterns
  'easycrystallography', # Crystallography tools of the EasyScience framework
  'easyscience',         # The base library of the EasyScience framework
  'pooch',               # For data fetching
]

[project.optional-dependencies]
dev = [
  'build',        # Building the package
  'jinja2',       # Templating for the documentation
  'nbmake',       # Building notebooks
  'nbqa',         # Linting and formatting notebooks
  'pytest',       # Testing
  'pytest-cov',   # Coverage
  'pytest-xdist', # Enable parallel testing
  'ruff',         # Linting and formatting code
  'versioningit', # Versioning
]
charts = [
  'darkdetect', # Detecting dark mode
  'pandas',     # Displaying tables in juptyer notebooks
  'plotly',     # Interactive plots
  'py3Dmol',    # Visualisation of crystal structures
]
pdf = [
  'diffpy.pdffit2',   # Calculations of atomic pair distribution function
  'diffpy.structure', # Handling of crystal structures for the diffpy libraries
  'diffpy.utils',     # General purpose shared utilities for the diffpy libraries
]

[project.urls]
homepage = 'https://easydiffraction.org'
documentation = 'https://docs.easydiffraction.org/lib'
source = 'https://github.com/EasyScience/EasyDiffractionLib'
tracker = 'https://github.com/EasyScience/EasyDiffractionLib/issues'

############################
# Build system configuration
############################

# Build system 'hatch' -- Python project manager
# https://hatch.pypa.io/

# Versioning system 'versioningit' -- Versioning from git tags
# https://versioningit.readthedocs.io/

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

#############################
# Configuration for hatchling
#############################

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

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

[tool.hatch.version]
source = 'versioningit' # Use versioningit to manage the version

################################
# Configuration for versioningit
################################

# Versioningit generates versions from git tags, so we don't need to
# either specify them statically in pyproject.toml or save them in the
# source code.

[tool.versioningit.format]
distance = '{base_version}.post{distance}'       # example: 1.2.3.post42
dirty = '{base_version}'                         # example: 1.2.3
distance-dirty = '{base_version}.post{distance}' # example: 1.2.3.post42

[tool.versioningit.vcs]
method = 'git'
match = ['v*']
default-tag = 'v999.0.0'

########################
# Configuration for ruff
########################

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

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

[tool.ruff.format]
docstring-code-format = true # Whether to format code snippets in docstrings
indent-style = 'space'       # PEP 8 recommends using spaces over tabs
line-ending = 'lf'           # Line endings will be converted to \n
quote-style = 'single'       # But double quotes in docstrings (PEP 8, PEP 257)

[tool.ruff.lint]
select = [
  'E',   # General PEP 8 style errors
  'E9',  # Runtime errors (e.g., syntax errors, undefined names)
  'F',   # Pyflakes-specific checks (e.g., unused variables, imports)
  'F63', # Issues related to invalid escape sequences in strings
  'F7',  # Type-related errors (e.g., mismatched argument types, unsupported operations)
  'F82', # Import-related errors (e.g., unresolved imports, reimported modules)
  'I',   # Import sorting issues (e.g., unsorted imports)
  'S',   # Security-related issues (e.g., use of insecure functions or libraries)
  'W',   # General PEP 8 warnings (e.g., lines too long, trailing whitespace)
]

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

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

#[tool.ruff.lint.pycodestyle]
#max-line-length = 88 # https://peps.python.org/pep-0008/#maximum-line-length
#max-doc-length = 72  # https://peps.python.org/pep-0008/#maximum-line-length