{"id":27363585,"url":"https://github.com/aiidateam/aiida-hubbard","last_synced_at":"2025-04-13T04:04:53.696Z","repository":{"id":232952286,"uuid":"302305899","full_name":"aiidateam/aiida-hubbard","owner":"aiidateam","description":"Self-consistent onsite and intersite Hubbard parameters from 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`aiida-hubbard`\n\nAiiDA plugin for the first-principles calculation of Hubbard parameters.\n\nThis 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/).\n\n|    | |\n|-----|----------------------------------------------------------------------------|\n|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) |\n|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/)\n|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) |\n|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)\n|Community|  [![Discourse](https://img.shields.io/discourse/topics?server=https%3A%2F%2Faiida.discourse.group%2F\u0026logo=discourse)](https://aiida.discourse.group/)\n\n## Compatibility matrix\n\nThe matrix below assumes the user always install the latest patch release of the specified minor version, which is recommended.\n\n| Plugin | AiiDA | Python | Quantum ESPRESSO |\n|-|-|-|-|\n| `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] |\n\n## Installation\nTo install using pip, simply execute:\n\n    pip install aiida-hubbard\n\nor when installing from source:\n\n    git clone https://github.com/aiidateam/aiida-hubbard\n    pip install aiida-hubbard\n\n## Pseudopotentials\nPseudopotentials are installed and managed through the [`aiida-pseudo` plugin](https://pypi.org/project/aiida-pseudo/).\nThe easiest way to install pseudopotentials, is to install a version of the [SSSP](https://www.materialscloud.org/discover/sssp/table/efficiency) through the CLI of `aiida-pseudo`.\nSimply run\n\n    aiida-pseudo install sssp\n\nto install the default SSSP version.\nList the installed pseudopotential families with the command `aiida-pseudo list`.\nYou can then use the name of any family in the command line using the `-F` flag.\n\n## Development\n\n### Running tests\nTo run the tests, simply clone and install the package locally with the [tests] optional dependencies:\n\n```shell\ngit clone https://github.com/aiidateam/aiida-hubbard .\ncd aiida-hubbard\npip install -e .[tests]  # install extra dependencies for test\npytest -sv tests # run tests\npytest -sv examples # run examples\n```\n\nYou can also use `tox` to run the test set. Here you can also use the `-e` option to specify the Python version for the test run. Example:\n```shell\npip install tox\ntox -e py39 -- tests/calculations/hp/test_hp.py\n```\n\n### Pre-commit\nTo contribute to this repository, please enable pre-commit so the code in commits are conform to the standards.\nSimply install the repository with the `pre-commit` extra dependencies:\n```shell\ncd aiida-hubbard\npip install -e .[pre-commit]\npre-commit install\n```\n\n\n[AiiDA v4.0-pydantic2]: 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