aiidalab-chemshell/setup.cfg at main · stfc/aiidalab-chemshell · GitHub

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[aiidalab]
title = ChemShell
categories =
    quantum
    classical

[metadata]
name = aiidalab-chemshell
version = 0.1.1
author = Dr. Benjamin T. Speake
author_email = benjamin.speake@stfc.ac.uk
description = ChemShell plugin for the AiiDAlab web-based UI framework enabling complex multi-scale chemical modelling workflows using mixed QM/MM approaches.
long_description = file: README.md
long_description_content_type = text/markdown
url = https://github.com/stfc/aiidalab-chemshell
project_urls =
    Logo = https://raw.githubusercontent.com/stfc/aiidalab-chemshell/refs/heads/main/images/alc.svg
    Source = https://github.com/stfc/aiidalab-chemshell
    Bug Tracker = https://github.com/stfc/aiidalab-chemshell/issues
    Documentation = https://stfc.github.io/aiidalab-chemshell
classifiers =
    Framework :: AiiDA
    Operating System :: OS Independent
    Programming Language :: Python :: 3
    Development Status :: 4 - Beta
license_file = LICENSE


[options]
package_dir =
    = src
packages = find:
install_requires =
    aiida-core>=2.6
    aiidalab-widgets-base
    aiida-chemshell>=0.1.10
    rdkit
    weas-widget

python_requires = >=3.10

[options.packages.find]
where = src

[options.extras_require]
dev =
    pytest>=8.0
    pytest-cov>=6.0
    ruff>=0.11.0
    pre-commit

docs =
    sphinx>=8.0.2
    piccolo-theme>=0.14.0
    sphinx-toolbox
    numpydoc