Metadata-Version: 2.1
Name: aiidalab_widgets_base
Version: 2.2.0
Summary: Reusable widgets for AiiDAlab applications.
Home-page: https://github.com/aiidalab/aiidalab-widgets-base
Author: The AiiDAlab team
Author-email: aiidalab@materialscloud.org
License: MIT
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE.txt
Requires-Dist: PyCifRW ~=4.4
Requires-Dist: aiida-core <3,>=2.1
Requires-Dist: aiidalab >=21.11.2
Requires-Dist: aiidalab-eln >=0.1.2,~=0.1
Requires-Dist: ansi2html ~=1.6
Requires-Dist: ase ~=3.18
Requires-Dist: bokeh ~=2.0
Requires-Dist: humanfriendly ~=10.0
Requires-Dist: ipytree ~=0.2
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Requires-Dist: ipywidgets ~=7.7
Requires-Dist: widgetsnbextension <3.6.3
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Requires-Dist: nglview ~=3.0
Requires-Dist: spglib <3,>=1.14
Requires-Dist: vapory ~=0.1.2
Requires-Dist: pandas ~=2.1
Provides-Extra: dev
Requires-Dist: bumpver ~=2023.1129 ; extra == 'dev'
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Requires-Dist: selenium ~=4.7.0 ; extra == 'dev'
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Provides-Extra: docs
Requires-Dist: sphinx ; extra == 'docs'
Requires-Dist: sphinx-design ; extra == 'docs'
Requires-Dist: pydata-sphinx-theme ; extra == 'docs'
Requires-Dist: myst-nb ; extra == 'docs'
Provides-Extra: optimade
Requires-Dist: ipyoptimade ~=0.1 ; extra == 'optimade'
Provides-Extra: smiles
Requires-Dist: rdkit >=2021.09.2 ; extra == 'smiles'
Requires-Dist: scikit-learn ~=1.0.0 ; extra == 'smiles'

[![Documentation Status](https://readthedocs.org/projects/aiidalab-widgets-base/badge/?version=latest)](https://aiidalab-widgets-base.readthedocs.io/en/latest/?badge=latest)
[![codecov](https://codecov.io/gh/aiidalab/aiidalab-widgets-base/branch/master/graph/badge.svg)](https://codecov.io/gh/aiidalab/aiidalab-widgets-base)

# AiiDAlab Widgets

[AiiDAlab](https://www.aiidalab.net/) applications typically involve some of following steps:

 * Prepare the input for a calculation (e.g. an atomic structure).
 * Select computational resources and submit a calculation to AiiDA.
 * Monitor a running calculation.
 * Find and analyze the results of a calculation.

The AiiDAlab widgets help with these common tasks.

## Documentation

Hosted on [aiidalab-widgets-base.readthedocs.io](https://aiidalab-widgets-base.readthedocs.io).

## For maintainers

To create a new release, clone the repository, install development dependencies with `pip install -e '.[dev]'`, and then execute `bumpver update [--major|--minor|--patch] [--tag-num --tag [alpha|beta|rc]]`.
This will:

  1. Create a tagged release with bumped version and push it to the repository.
  2. Trigger a GitHub actions workflow that creates a GitHub release and publishes it on PyPI.

Additional notes:

  - Use the `--dry` option to preview the release change.
  - The release tag (e.g. a/b/rc) is determined from the last release.
    Use the `--tag` option to switch the release tag.
  - This package follows [semantic versioning](https://semver.org/).

## License

MIT

## Citation

Users of AiiDAlab are kindly asked to cite the following publication in their own work:

A. V. Yakutovich et al., Comp. Mat. Sci. 188, 110165 (2021).
[DOI:10.1016/j.commatsci.2020.110165](https://doi.org/10.1016/j.commatsci.2020.110165)

## Contact

aiidalab@materialscloud.org

## Acknowledgements

This work is supported by the [MARVEL National Centre for Competency in Research](<https://nccr-marvel.ch>)
funded by the [Swiss National Science Foundation](<https://www.snf.ch/en>), as well as by the [MaX
European Centre of Excellence](<http://www.max-centre.eu/>) funded by the Horizon 2020 EINFRA-5 program,
Grant No. 676598.

![MARVEL](miscellaneous/logos/MARVEL.png)
![MaX](miscellaneous/logos/MaX.png)
