pyproject.toml

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

[project]
name = "propkatraj"
description = "Obtain pKas for titreatable residues from a simulation trajectory."
license = {file = "LICENSE" }
authors = [
    {name = "David Dotson", email = "dotsdl@gmail.com"},
    {name = "Oliver Beckstein", email = "orbeckst@gmail.com"},    
    {name = "propkatraj AUTHORS"},
]
maintainers = [
    {name = "Oliver Beckstein", email = "orbeckst@gmail.com"},
    {name = "Irfan Alibay", email = "ialibay@mdanalysis.org"},
]
classifiers = [
    "Development Status :: 6 - Mature",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)",
    "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",
    "numpy",
    "pandas",
    "propka==3.1",
]
keywords = [
    "molecular simulations",
]
dynamic = [
    "version",
]

[project.optional-dependencies]
test = [
    "pytest>=6.0",
    "pytest-xdist>=2.5",
    "pytest-cov>=3.0",
    "MDAnalysisTests>=2.1.0",
]

[project.urls]
"documentation" = "https://becksteinlab.github.io/propkatraj/"
"Issue tracker" = "https://github.com/Becksteinlab/propkatraj/issues"
"MDAKit registry" = "https://mdakits.mdanalysis.org/propkatraj.html"
"source" = "https://github.com/Becksteinlab/propkatraj"

[tool.setuptools]
zip-safe = false
include-package-data = true
license-files = ["LICENSE"]

[tool.setuptools.packages]
find = {namespaces = false, exclude=["devtools"]}

[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 = ["release-*"]

[tool.versioningit.tag2version]
rmprefix = "release-"

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