Metadata-Version: 2.1
Name: aiida-abinit
Version: 0.3.0
Summary: An AiiDA plugin for ABINIT.
Home-page: https://github.com/sponce24/aiida-abinit
Author: Samuel Ponce
Author-email: samuel.pon@gmail.com
License: MIT License
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Development Status :: 4 - Beta
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: aiida-core[atomic_tools] (<=2.0.0,~=1.6.3)
Requires-Dist: aiida-pseudo (~=0.6.1)
Requires-Dist: abipy (>=0.8.0)
Requires-Dist: packaging
Requires-Dist: psycopg2-binary (~=2.8.3)
Requires-Dist: pymatgen (<=2022.0.11)
Requires-Dist: numpy
Requires-Dist: importlib-resources
Provides-Extra: docs
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'
Provides-Extra: pre-commit
Requires-Dist: pre-commit (~=2.2) ; extra == 'pre-commit'
Requires-Dist: pylint (==2.6.0) ; extra == 'pre-commit'
Provides-Extra: tests
Requires-Dist: pgtest (~=1.3) ; extra == 'tests'
Requires-Dist: pytest (~=6.0) ; extra == 'tests'
Requires-Dist: pytest-regressions (~=1.0) ; 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
