pyproject.toml

# -*- coding: utf-8 -*-

[build-system]
requires = [
  "setuptools >= 61.2",
  "wheel",
  "cython",
  "numpy",
  "versioningit",
]
build-backend = "setuptools.build_meta"

[project]
name = "mdaencore"
description = "Ensemble overlap comparison software for molecular data."
license = {file = "LICENSE" }
authors = [
    {name = "Matteo Tiberti", email = "tiberti@cancer.dk"},
    {name = "Wouter Boomsma", email = "wb@di.ku.dk"},    
    {name = "Tone Bengtsen", email = "tonebengsten@gmail.com"},
    {name = "Ian M. Kenney", email = "ikenney@asu.edu"},
    {name = "mdaencore AUTHORS"},
]
maintainers = [
    {name = "Kristoffer Enøe Johansson", email = "kristoffer.johansson@bio.ku.dk"},
    {name = "Kresten Lindorff-Larsen", email = "lindorff@bio.ku.dk"},
]
classifiers = [
    "Development Status :: 6 - Mature",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)",
    "Operating System :: MacOS :: MacOS X",
    "Operating System :: Microsoft :: Windows",
    "Operating System :: POSIX",
    "Programming Language :: C",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering",
    "Topic :: Software Development :: Libraries :: Python Modules",
]
readme = "README.md"
requires-python = ">=3.10"
dependencies = [
    "MDAnalysis>=2.1.0",
    "joblib",
    "numpy",
    "scipy",
]
keywords = [
    "molecular simulations",
]
dynamic = [
    "version",
]

[project.optional-dependencies]
test = [
    "pytest>=6.0",
    "pytest-xdist>=2.5",
    "pytest-cov>=3.0",
    "MDAnalysisTests",
]
doc = [
    "sphinx",
    "mdanalysis_sphinx_theme",
]

[project.urls]
"documentation" = "https://www.mdanalysis.org/mdaencore/"
"Issue tracker" = "https://github.com/MDAnalysis/mdaencore/issues"
"MDAKit registry" = "https://mdakits.mdanalysis.org/mdaencore.html"
"source" = "https://github.com/MDAnalysis/mdaencore"

[tool.pytest.ini_options]
minversion = "6.0"
testpaths = [
    "mdaencore/tests",
]

[tool.black]
line-length = 80
extend-exclude = "versioneer.py"

[tool.versioningit]
default-version = "1+unknown"

[tool.versioningit.vcs]
method = "git"
# the below line expects tags to look like '1.0.2'.
# if prefixing with a v, e.g. 'v1.0.2', change it to ["v*"]
match = ["*"]

[tool.versioningit.format]
distance = "{base_version}+{distance}.{vcs}{rev}"
dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"
distance-dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"