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🚀 Release v0.1.0
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17 changes: 12 additions & 5 deletions README.md
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# `aiida-hubbard`

AiiDA plugin for the Hubbard module of Quantum ESPRESSO.
The plugin requires HP v7.2 or above and is not compatible with older versions.
AiiDA plugin for the first-principles calculation of Hubbard parameters.

This is the official AiiDA plugin for the [HP](https://www.sciencedirect.com/science/article/pii/S0010465522001746) code of [Quantum ESPRESSO](https://www.quantum-espresso.org/).
This is also the official AiiDA plugin for the [HP](https://www.sciencedirect.com/science/article/pii/S0010465522001746) code of [Quantum ESPRESSO](https://www.quantum-espresso.org/).

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|Latest release| [![PyPI version](https://badge.fury.io/py/aiida-hubbard.svg)](https://badge.fury.io/py/aiida-hubbard)[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-hubbard.svg)](https://pypi.python.org/pypi/aiida-hubbard) |
|Getting help| [![Docs status](https://readthedocs.org/projects/aiida-hubbard/badge)](http://aiida-hubbard.readthedocs.io/) [![Discourse status](https://img.shields.io/discourse/status?server=https%3A%2F%2Faiida.discourse.group%2F)](https://aiida.discourse.group/)
|Build status| [![Build Status](https://github.com/aiidateam/aiida-hubbard/actions/workflows/ci.yml/badge.svg?branch=master)](https://github.com/aiidateam/aiida-hubbard/actions) [![Coverage Status](https://codecov.io/gh/aiidateam/aiida-hubbard/branch/master/graph/badge.svg)](https://codecov.io/gh/aiidateam/aiida-hubbard) |
|Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-hubbard.svg?style=flat)](https://pypistats.org/packages/aiida-hubbard) [![Commit Activity](https://img.shields.io/github/commit-activity/m/aiidateam/aiida-hubbard.svg)](https://github.com/aiidateam/aiida-hubbard/pulse)
|Community| [![Discourse](https://img.shields.io/discourse/topics?server=https%3A%2F%2Faiida.discourse.group%2F&logo=discourse)](https://aiida.discourse.group/)

## Compatibility matrix

The matrix below assumes the user always install the latest patch release of the specified minor version, which is recommended.

| Plugin | AiiDA | Python | Quantum ESPRESSO |
|-|-|-|-|
| `v0.1.0` | ![Compatibility for v4.0][AiiDA v4.0-pydantic2] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.python.org/pypi/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v7.2-7.4] |
| `v0.1.0` | ![Compatibility for v4.0][AiiDA v4.0-pydantic2] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-hubbard.svg)](https://pypi.python.org/pypi/aiida-hubbard) | ![Quantum ESPRESSO compatibility][QE v7.2-7.4] |

## Installation
To install using pip, simply execute:

pip install git+https://github.com/aiidateam/aiida-hubbard
pip install aiida-hubbard

or when installing from source:

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7 changes: 5 additions & 2 deletions docs/source/index.md
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# AiiDA Hubbard

An AiiDA plugin package for the calculation of Hubbard parameters from first-principles using the [Quantum ESPRESSO](http://www.quantumespresso.org) and HP software suite. Compute onsites and intersites Hubbard parameters self-consistently and in automated fashion through state-of-the-art DFPT implementation, leveraging maximal parallel computation over atoms and monochromatic perturbations, along with data provenance provided by AiiDA.
An AiiDA plugin package for the calculation of Hubbard parameters from first-principles using the [Quantum ESPRESSO](http://www.quantumespresso.org) and [HP](https://www.sciencedirect.com/science/article/pii/S0010465522001746) software suite. Compute onsites and intersites Hubbard parameters self-consistently and in automated fashion through state-of-the-art DFPT implementation, leveraging maximal parallel computation over atoms and monochromatic perturbations, along with data provenance provided by AiiDA.

**aiida-hubbard version:** {{ release }}
[![PyPI version](https://badge.fury.io/py/aiida-hubbard.svg)](https://badge.fury.io/py/aiida-hubbard)
[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-hubbard.svg)](https://pypi.python.org/pypi/aiida-hubbard)
[![Build Status](https://github.com/aiidateam/aiida-hubbard/actions/workflows/ci.yml/badge.svg?branch=master)](https://github.com/aiidateam/aiida-hubbard/actions)
[![Docs status](https://readthedocs.org/projects/aiida-hubbard/badge)](http://aiida-hubbard.readthedocs.io/)

______________________________________________________________________

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4 changes: 2 additions & 2 deletions pyproject.toml
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Expand Up @@ -6,13 +6,13 @@ build-backend = 'flit_core.buildapi'
name = 'aiida-hubbard'
dynamic = ['description', 'version']
authors = [
{name = 'Sebastiaan P. Huber', email = '[email protected]'},
{name = 'Lorenzo Bastonero', email = '[email protected]'}
{name = 'Sebastiaan P. Huber', email = '[email protected]'},
]
readme = 'README.md'
license = {file = 'LICENSE.txt'}
classifiers = [
'Development Status :: 4 - Beta',
'Development Status :: 5 - Production/Stable',
'Framework :: AiiDA',
'License :: Free To Use But Restricted',
'Operating System :: POSIX :: Linux',
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