aiida-hubbard 0.6.0

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

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			![Quantum ESPRESSO compatibility][QE v7.2-7.4]

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.

Development

Running tests

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

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:

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:

cd aiida-hubbard
pip install -e .[pre-commit]
pre-commit install