pyproject.toml

[build-system]
requires = ["setuptools>=42", "wheel", "scikit-build", "cmake>=3.18", "ninja", "numpy>=1.21"]
build-backend = "setuptools.build_meta"

[project]
name = "molbar"
version = "1.1.3"
description = "Molecular Barcode (MolBar): Molecular Identifier for Organic and Inorganic Molecules"
authors = [
  {name = "Nils van Staalduinen", email = "van.staalduinen@pc.rwth-aachen.de"},
  {name = "Christoph Bannwarth", email = "bannwarth@pc.rwth-aachen.de"}
]

maintainers = [
  {name = "Nils van Staalduinen", email = "van.staalduinen@pc.rwth-aachen.de"}
]
requires-python = ">=3.8"
dependencies = ["networkx==3.1",
    "pandas",
    "scipy",
    "tqdm",
    "joblib",
    "numba",
    "ase",
    "dscribe",
    "numpy>=1.21",
    "pyyaml"]

readme = "README.md"
license = {file = "LICENSE"}
keywords = ["molecular identifier", "chemical data science", "stereoisomerism"]
classifiers = [
  "Development Status :: 5 - Production/Stable",
  "Programming Language :: Python :: 3.8",
  "Programming Language :: Python :: 3.9",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "License :: OSI Approved :: MIT License",
]

[project.urls]
Homepage = "https://git.rwth-aachen.de/bannwarthlab/molbar/"
Documentation = "https://git.rwth-aachen.de/bannwarthlab/molbar/"
Repository = "https://git.rwth-aachen.de:bannwarthlab/molbar.git"
Issues = "https://git.rwth-aachen.de/bannwarthlab/molbar/-/issues"
Changelog = "https://git.rwth-aachen.de/bannwarthlab/molbar/-/issues"

[project.scripts]
molbar = "molbar.main:main"
ensplit = "molbar.helper.ensemble_splitter:main"
princax = "molbar.helper.symcheck:main"
invstruc = "molbar.helper.invstruc:main"
fragcount = "molbar.helper.fragcount:main"

[tool.cibuildwheel]
test-requires = "pytest"
test-command = "pytest {project}/tests/io/"
# Specify environment variables
build = "cp38-* cp39-* cp310-* cp311-* cp312-*"
#build = "cp310-*"
skip = "*musllinux*"
manylinux-x86_64-image = "manylinux2014"