Metadata-Version: 2.5
Name: aiidalab-widgets-base
Version: 3.0.0
Summary: Reusable widgets for AiiDAlab applications.
Author-email: The AiiDAlab team <aiidalab@materialcloud.org>
License: MIT License
        
        Copyright (c) 2018 Materials Cloud
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
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        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
License-File: LICENSE.txt
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Requires-Python: >=3.12
Requires-Dist: aiida-core<3,>=2.8
Requires-Dist: ansi2html~=1.7
Requires-Dist: ase~=3.23
Requires-Dist: humanfriendly~=10.0
Requires-Dist: ipython<9.0,>=7.33
Requires-Dist: ipytree~=0.2
Requires-Dist: ipywidgets~=8.1
Requires-Dist: nglview<5,>=3.0.8
Requires-Dist: pip>=25
Requires-Dist: pycifrw~=4.4
Requires-Dist: pymysql~=0.9
Requires-Dist: spglib~=2.5
Requires-Dist: traitlets~=5.4
Requires-Dist: vapory~=0.1.2
Provides-Extra: dev
Requires-Dist: bumpver>=2023.1129; extra == 'dev'
Requires-Dist: pre-commit>=4.0; extra == 'dev'
Requires-Dist: pytest-cov~=5.0; extra == 'dev'
Requires-Dist: pytest-docker~=3.1.0; extra == 'dev'
Requires-Dist: pytest-selenium~=4.1.0; extra == 'dev'
Requires-Dist: pytest-timeout~=2.3.0; extra == 'dev'
Requires-Dist: pytest~=8.4.0; extra == 'dev'
Requires-Dist: selenium~=4.23.0; extra == 'dev'
Requires-Dist: ty==0.0.77; extra == 'dev'
Provides-Extra: docs
Requires-Dist: myst-nb~=1.1; extra == 'docs'
Requires-Dist: pydata-sphinx-theme~=0.15; extra == 'docs'
Requires-Dist: sphinx-design~=0.5; extra == 'docs'
Requires-Dist: sphinx~=7.3; extra == 'docs'
Provides-Extra: optimade
Requires-Dist: ipyoptimade<2,>=1.2.1; extra == 'optimade'
Provides-Extra: smiles
Requires-Dist: rdkit>=2024.9.6; extra == 'smiles'
Description-Content-Type: text/markdown

[![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, D. Hollas, E. Bainglass, J. Yu et al., Digit. Discov. 5, 2310-2324 (2026).
  [DOI:10.1039/D5DD00567A](https://doi.org/10.1039/D5DD00567A)
- A. V. Yakutovich, K. Eimre, O. Schütt 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)
