Metadata-Version: 2.4
Name: aiida-dftk
Version: 0.1.0
Summary: AiiDA plugin for DFTK
Keywords: aiida,workflows
Author-email: Bruno Ploumhans <bruno.ploumhans@epfl.ch>, Yihan Wu <yihan.wu@epfl.ch>, Austin Zadoks <austin.zadoks@epfl.ch>
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Classifier: Development Status :: 3 - Alpha
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
License-File: LICENSE
Requires-Dist: aiida_core[atomic-tools]>=2.5
Requires-Dist: aiida-pseudo
Requires-Dist: click~=8.0
Requires-Dist: h5py
Requires-Dist: importlib_resources
Requires-Dist: jsonschema
Requires-Dist: numpy
Requires-Dist: packaging
Requires-Dist: pymatgen
Requires-Dist: sphinx~=4.1 ; extra == "docs"
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Requires-Dist: sphinx-book-theme~=0.3.2 ; extra == "docs"
Requires-Dist: sphinx-click~=4.0 ; extra == "docs"
Requires-Dist: pre-commit~=2.17 ; extra == "pre-commit"
Requires-Dist: pylint~=2.12.2 ; extra == "pre-commit"
Requires-Dist: pylint-aiida~=0.1.1 ; extra == "pre-commit"
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Requires-Dist: aiida-tcod ; extra == "tcod"
Requires-Dist: pgtest~=1.3 ; extra == "tests"
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Requires-Dist: pytest-regressions~=2.3 ; extra == "tests"
Project-URL: Documentation, https://aiida-dftk.readthedocs.io
Project-URL: Home, https://github.com/aiidaplugins/aiida-dftk
Project-URL: Source, https://github.com/aiidaplugins/aiida-dftk
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: tcod
Provides-Extra: tests

# AiiDA-DFTK Plugin

## Overview

This is an [AiiDA](https://www.aiida.net/) plugin
for [DFTK](https://docs.dftk.org/stable/),
providing support from the AiiDA side to integrate DFTK seamlessly.

**Note:** For complete integration of DFTK with the AiiDA ecosystem,
the [AiidaDFTK](https://github.com/mfherbst/AiidaDFTK.jl) plugin
is also required for the Julia side.
See the [setup documentation](docs/source/1-setup.md).

## Documentation
There are four documentation files available to guide you through the setup
and usage of the AiiDA-DFTK plugin:

1. [**Set-up:**](docs/source/1-setup.md)
   Learn how to set up the AiiDA-DFTK plugin.
2. [**Calculations:**](docs/source/2-calculation.md)
   Discover how to run DFTK calculations using AiiDA.
3. [**Common Workflow:**](docs/source/3-common-workflow.md)
   Explore how to run a DFTK calculation using AiiDA's common workflow system.

## Contact
AiiDA-DFTK is currently maintained by:
- **Bruno Ploumhans**: bruno.ploumhans@epfl.ch

Former authors:
- **Yihan Wu**: yihan.wu@epfl.ch
- **Austin Zadoks**: austin.zadoks@epfl.ch

