pyproject.toml

[build-system]
requires=[
	"setuptools>=61.0",
	"versioningit",
]
build-backend = "setuptools.build_meta"

[project]
name = "kartograf"
dynamic = ["version"]
authors = [{name = "The OpenFE developers", email = "openfe@omsf.io"}]
dependencies = [
  'rdkit',
  'scipy',
  'numpy',
  'dill',
  'gufe',
]
description="Kartograf is a package for geometrically mapping atoms of two molecules."
readme="README.md"
requires-python = ">=3.10"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
]

[project.urls]
"Homepage" = "https://github.com/OpenFreeEnergy/kartograf"

[tool.poetry.extras]
vis = ["openfe",   'ipywidgets', 'py3Dmol']

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

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

[tool.versioningit.vcs]
method = "git" 
match = ["*"]
default-tag = "0.0.0"

[tool.versioningit.write]
file = "src/kartograf/_version.py"

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

[tool.setuptools.packages.find]
where = ['src']

[tool.setuptools.package-data]
kartograf = ["tests/data/*.pdb", "tests/data/*.sdf"]