Metadata-Version: 2.1
Name: aiida-abinit
Version: 0.5.0
Summary: The AiiDA plugin for ABINIT.
Keywords: aiida,abinit
Author-email: Samuel Ponce <samuel.pon@gmail.com>
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Dist: aiida_core[atomic_tools]~=2.0
Requires-Dist: aiida-pseudo~=1.0
Requires-Dist: abipy>=0.8.0
Requires-Dist: packaging
Requires-Dist: pymatgen<=v2023.9.10
Requires-Dist: numpy
Requires-Dist: importlib_resources
Requires-Dist: sphinx ; extra == "docs"
Requires-Dist: docutils ; extra == "docs"
Requires-Dist: sphinx-copybutton~=0.3.0 ; extra == "docs"
Requires-Dist: sphinx-book-theme~=0.1.0 ; extra == "docs"
Requires-Dist: sphinx-click~=2.7.1 ; extra == "docs"
Requires-Dist: pre-commit~=2.2 ; extra == "pre-commit"
Requires-Dist: pylint==2.6.0 ; extra == "pre-commit"
Requires-Dist: pgtest~=1.3 ; extra == "tests"
Requires-Dist: pytest~=7.2 ; extra == "tests"
Requires-Dist: pytest-regressions~=1.0 ; extra == "tests"
Project-URL: Home, https://github.com/sponce24/aiida-abinit
Project-URL: Source, https://github.com/sponce24/aiida-abinit
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: tests

# `aiida-abinit`
[![PyPI version](https://badge.fury.io/py/aiida-abinit.svg)](https://badge.fury.io/py/aiida-abinit)
[![Build Status](https://github.com/sponce24/aiida-abinit/actions/workflows/ci.yml/badge.svg?event=push)](https://github.com/sponce24/aiida-abinit/actions)


This is an [AiiDA](http://www.aiida.net/) plugin for [ABINIT](https://www.abinit.org/).

## Installation
To install from PyPI, simply execute:

    pip install aiida-abinit

To install from source, execute:

    git clone https://github.com/sponce24/aiida-abinit
    pip install aiida-abinit

## Pseudopotentials
Pseudopotentials are installed and managed through the [`aiida-pseudo` plugin](https://pypi.org/project/aiida-pseudo/).
The easiest way to install pseudopotentials is to install a version of the [PseudoDojo](http://www.pseudo-dojo.org/) through the CLI of `aiida-pseudo`.
To install the default PseudoDojo version, run:

    aiida-pseudo install pseudo-dojo

List the installed pseudopotential families with the command `aiida-pseudo list`.

## Acknowledgements

This work was supported by the the European Unions Horizon 2020 Research and Innovation Programme,
under the [Marie Skłodowska-Curie Grant Agreement SELPH2D No. 839217](https://cordis.europa.eu/project/id/839217).

![MSC](docs/source/images/MSC-logo.png)

## License

MIT

## Contact

`aiida-abinit` is developed and maintained by

* [Samuel Poncé](https://www.samuelponce.com/) - samuel.pon@gmail.com
* [Guido Petretto](https://uclouvain.be/fr/repertoires/guido.petretto)
* [Austin Zadoks](https://people.epfl.ch/austin.zadoks/?lang=en) - austin.zadoks@epfl.ch

