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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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bastonero committed Feb 14, 2025
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62 changes: 59 additions & 3 deletions README.md
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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.

# 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/).

## 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][Python v3.9-v3.12]](https://pypi.org/project/aiida-quantumespresso/) | ![Quantum ESPRESSO compatibility][QE v7.2-7.4] |

## Installation
To install using pip, simply execute:

pip install git+https://github.com/aiidateam/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](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

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.

## Development

### Running tests
To run the tests, simply clone and install the package locally with the [tests] optional dependencies:

```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
```

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
```

### 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
```
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