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aiida-hubbard

PyPI

AiiDA plugin for the first-principles calculation of Hubbard parameters

Versions collected1

Direct dependencies21From release 0.7.0

Last observed21 Oct, 10:57 UTC

README

Version 0.7.0 documentation

`aiida-hubbard`

AiiDA plugin for the first-principles calculation of Hubbard parameters.

This is also the official AiiDA plugin for the HP code of Quantum ESPRESSO.


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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
`>= v0.6.0`
`v0.3.0 <= v0.5.0`
`v0.1.0 <= v0.2.0`

Installation

To install using pip, simply execute:

pip install aiida-hubbard

or when installing from source:

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

Pseudopotentials

Pseudopotentials are installed and managed through the aiida-pseudo plugin. The easiest way to install pseudopotentials, is to install a version of the SSSP through the CLI of aiida-pseudo. Simply run

aiida-pseudo install sssp

to install the default SSSP version. List the installed pseudopotential families with the command aiida-pseudo list. You can then use the name of any family in the command line using the -F flag.

Contributing

Great that you want to contribute! See the developer guide in the documentation for instructions.

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Versions 1

Collected releases

Version	Published	Direct dependencies	Open version
0.7.0	29 Sept 2026	21

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aiidateam/aiida-hubbard

Shared repository data · GitHub

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Current collected state Current

Observed since 21 Oct, 10:57 UTC

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Record identity

package:ea5b81d25d1d10baaf492c693e3ec496d2abb92fcc2a5aefe699a08cc1ef7f95

Package details

Ecosystem: PyPI
Registry license: Non-Commercial, End-User Software License Agreement for AiiDA-Hubbard Copyright (c), 2021-2025, University of Bremen, Germany (U Bremen Excellence Chair), École Polytechnique Fédérale de Lausanne (Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (NCCR MARVEL)), Switzerland and Paul Scherrer Institut (Laboratory for Materials Simulations (LMS)), Switzerland. All rights reserved. INTRODUCTION - This license agreement sets forth the terms and conditions under which the Authors and their Institutions (hereafter "LICENSORS") of the program "AiiDA-Hubbard" (hereafter "PROGRAM"), will grant you (hereafter "LICENSEE") a fully-paid, non-exclusive, and non-transferable license for academic, non-commercial purposes only (hereafter "LICENSE") to use the PROGRAM computer software and associated documentation furnished hereunder. - LICENSEE acknowledges that the PROGRAM is a research tool still in the development stage, that is being supplied "as is", without any related services, improvements or warranties from LICENSORS and that this license is entered into in order to enable others to utilize the PROGRAM in their academic activities. TERMS AND CONDITIONS OF THE LICENSE 1. LICENSORS grant to LICENSEE a fully-paid up, non-exclusive, and non-transferable license to use the PROGRAM for academic, non-commercial purposes, upon the terms and conditions hereinafter set out and until termination of this license as set forth below. 2. LICENSEE acknowledges that the PROGRAM is a research tool still in the development stage. The PROGRAM is provided "as is", without any related services or improvements from LICENSORS and that the LICENSE is entered into in order to enable others to utilize the PROGRAM in their academic activities. 3. LICENSORS MAKES NO REPRESENTATIONS OR WARRANTIES, EXPRESS OR IMPLIED, INCLUDING WITHOUT LIMITATION ANY REPRESENTATIONS OR WARRANTIES OF MERCHANTABILITY OR FITNESS FOR PARTICULAR PURPOSE OR THAT THE USE OF THE PROGRAM WILL NOT INFRINGE ANY PATENTS, COPYRIGHTS, TRADEMARKS OR OTHER RIGHTS. LICENSORS shall not be liable for any direct, indirect or consequential damages with respect to any claim by LICENSEE or any third party arising from this Agreement or use of the PROGRAM. 4. LICENSEE agrees that it will use the PROGRAM, and any modifications, improvements, or derivatives to PROGRAM that LICENSEE may create (collectively, "IMPROVEMENTS") solely for academic, non-commercial purposes and shall not distribute or transfer the PROGRAM or any IMPROVEMENTS to any person without prior written permission from LICENSORS. The terms "academic, non-commercial", as used in this Agreement, mean academic or other scholarly research which (a) is not undertaken for profit, or (b) is not intended to produce works, services, or data for commercial use, or (c) is neither conducted, nor funded, by a person or an entity engaged in the commercial use, application or exploitation of works similar to the PROGRAM. 5. LICENSEE agrees that he/she shall make the following acknowledgement in publications resulting from the use of the PROGRAM: "Lorenzo Bastonero, Cristiano Malica, Eric Macke, Marnik Bercx, Sebastiaan Huber, Iurii Timrov and Nicola Marzari, Hubbard corrections from first-principles made easy via automated and reproducible workflows; "Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, and Giovanni Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020), DOI: 10.1038/s41597-020-00638-4" (http://www.aiida.net), plus any additional reference explicitly mentioned in the custom workflow used. Except for the above-mentioned acknowledgment, LICENSEE shall not use the PROGRAM title or the names or logos of LICENSORS, nor any adaptation thereof, nor the names of any of its employees or laboratories, in any advertising, promotional or sales material without prior written consent obtained from LICENSORS in each case. 6. Ownership of all rights, including copyright in the PROGRAM and in any material associated therewith, shall at all times remain with LICENSORS, and LICENSEE agrees to preserve the same. LICENSEE agrees not to use any portion of the PROGRAM or of any IMPROVEMENTS in any machine-readable form outside the PROGRAM, nor to make any copies except for its internal use, without prior written consent of LICENSORS. LICENSEE agrees to place the following copyright notice on any such copies: © All rights reserved. University of Bremen, Germany, U Bremen Excellence Chair, 2025; Authors: Lorenzo Bastonero and Nicola Marzari. École Polytechnique Fédérale de Lausanne, Switzerland, Laboratory of Theory and Simulation of Materials (THEOS), 2025; Authors: Sebastiaan Huber and Nicola Marzari. Paul Scherrer Institut, Switzerland, Laboratory for Materials Simulations (LMS), 2025; Authors: Giovanni Pizzi and Nicola Marzari. 7. The LICENSE shall not be construed to confer any rights upon LICENSEE by implication or otherwise except as specifically set forth herein. 8. This Agreement shall be governed by the material laws of Switzerland and any dispute arising out of this Agreement or use of the PROGRAM shall be brought before the courts of Lausanne, Switzerland. 9. This Agreement and the LICENSE shall remain effective until expiration of the copyrights of the PROGRAM except that upon any breach of this Agreement by LICENSEE, LICENSORS shall have the right to terminate the LICENSE immediately upon notice to LICENSEE.
Collected versions: 1
Source: PyPI

PACKAGE URL

pkg:pypi/aiida-hubbard

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Source & dates

Source modified: Unknown
First observed: 21 Oct 2026
Last observed: 21 Oct, 10:57 UTC

Publication, source changes and collection are separate events.