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.
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, ...)
- 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
Contact of repository owner :
- Antimo Marrazzo (THEOS & NCCR MARVEL,EPFL), [email protected]
- Davide Grassano (THEOS & NCCR MARVEL,EPFL), [email protected]