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Update compatibility with the packages and Quantum ESPRESSO, and provide useful information on how to install and develop the packge following the aiidateam standards. Remove also old `todo.md` file.
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# aiida-hubbard | ||
# `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. | ||
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# Requirements | ||
This package depends directly on `aiida-core>=2.0.0` and the `aiida-quantumespresso>=4.0.0` package. | ||
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/). | ||
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## Compatibility matrix | ||
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The matrix below assumes the user always install the latest patch release of the specified minor version, which is recommended. | ||
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| Plugin | AiiDA | Python | Quantum ESPRESSO | | ||
|-|-|-|-| | ||
| `v0.1.0` | ![Compatibility for v4.0][AiiDA v4.0-pydantic2] | [![PyPI pyversions][Python v3.9-v3.12]](https://pypi.org/project/aiida-quantumespresso/) | ![Quantum ESPRESSO compatibility][QE v7.2-7.4] | | ||
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## Installation | ||
To install using pip, simply execute: | ||
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pip install git+https://github.com/aiidateam/aiida-hubbard | ||
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or when installing from source: | ||
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git clone https://github.com/aiidateam/aiida-hubbard | ||
pip install aiida-hubbard | ||
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## 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 [SSSP](https://www.materialscloud.org/discover/sssp/table/efficiency) through the CLI of `aiida-pseudo`. | ||
Simply run | ||
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aiida-pseudo install sssp | ||
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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. | ||
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## Development | ||
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### Running tests | ||
To run the tests, simply clone and install the package locally with the [tests] optional dependencies: | ||
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```shell | ||
git clone https://github.com/aiidateam/aiida-hubbard . | ||
cd aiida-hubbard | ||
pip install -e .[tests] # install extra dependencies for test | ||
pytest -sv tests # run tests | ||
pytest -sv examples # run examples | ||
``` | ||
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You 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: | ||
```shell | ||
pip install tox | ||
tox -e py39 -- tests/calculations/hp/test_hp.py | ||
``` | ||
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### Pre-commit | ||
To contribute to this repository, please enable pre-commit so the code in commits are conform to the standards. | ||
Simply install the repository with the `pre-commit` extra dependencies: | ||
```shell | ||
cd aiida-hubbard | ||
pip install -e .[pre-commit] | ||
pre-commit install | ||
``` |