README

aiida-z2pack

Official Z2pack plugin for AiiDA. The repository as of aiida-z2pack>=3.0 is compatible with aiida-core>=2.0.0 (tested up to 2.1.2). The repository as of aiida-z2pack>=2.0 is compatible with aiida-core>=1.0.0 (tested up to 1.6.5). For compatibility with older versions use aiida-z2pack==1.0.
The plugin supports Quantum ESPRESSO only.

How do I get set up?

The Z2pack plugin has the following dependencies:

• numpy
• z2pack==2.1.1
• aiida-core~=2.1.2
• aiida_quantumespresso~=3.0
• aiida_wannier90~=3.0.0

Installing:

• pip install .
• or pip install .[pre-commit,tests,docs] to install the dependencies for developers (pre-commit, ...)

Contribution guidelines

• Never commit to the master branch!
• Fork the upstream repository and create a branch from develop for the feature you want to add.
• Make a pull-request to have your changes reviewed and merged into the upstream

Who do I talk to?

Contact of repository owner :

• Antimo Marrazzo (THEOS & NCCR MARVEL,EPFL), [email protected]
• Davide Grassano (THEOS & NCCR MARVEL,EPFL), [email protected]