aiida-hubbard 0.1.0a0

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

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.

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

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

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. 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