aiidalab-qe-pp

Plugin to perform data analysis and plotting using the pp.x code for the AiiDAlab Quantum ESPRESSO application

Installation

To install the aiidalab-qe-pp plugin, follow these steps:

git clone https://github.com/aiidalab/aiidalab-qe-pp.git
cd aiidalab-qe-pp
pip install -e .

Python

This plugin enables the computation of reduced-size cube files generated from Python using the AiiDA-PythonJob plugin. To ensure compatibility, set up an AiiDA code that utilizes the same Python version as your AiiDAlab environment. Ensure that your environment includes the pymatgen , cloudpickle and scikit-image libraries. Once configured, you can set up your AiiDA code with the following command:

verdi code create core.code.installed --config python_code.yml

In the python_code.yml file, specify the configuration for your HPC system within AiiDAlab as follows:

---
label: 'python-py39'
description: 'python at daint alps'
default_calc_job_plugin: 'pythonjob.pythonjob'
filepath_executable: '/users/username/miniconda3/envs/py39/bin/python'
computer: 'daint-alps'
prepend_text: |
   conda activate py39

append_text: ' '

Critic2 Integration

This plugin utilizes Critic2 software to compute Scanning Tunneling Microscopy (STM) images from Quantum ESPRESSO output data. For more information on Critic2 and its capabilities, please visit the official Critic2 website.

Critic2 AiiDAlab Installation

For installing Critic2 in your AiiDAlab please ensure you have gfortran and cmake

mamba install gfortran
mamba install cmake

Then follow the instructions for Critic2 Installation

Onced installed critic2

verdi code create core.code.installed --config code.yml

where code.yml for your localhost within AiiDAlab can be

---
label: 'critic2'
description: 'Critic 2 at localhost'
default_calc_job_plugin: 'critic2'
filepath_executable: '/home/jovyan/critic2/build/src/critic2'
computer: 'localhost'
prepend_text: |

append_text: ' '

License

The aiidalab-qe-pp plugin package is released under the MIT license. See the LICENSE file for more details.

Contact

If you have any questions or suggestions, feel free to reach out:

• Author: Andres Ortega-Guerrero
• Email: andres.ortega-guerrero@empa.ch

Acknowledgements

If you use the AiiDAlab QE app in your work, please cite: Wang, X., Bainglass, E., Bonacci, M., Ortega-Guerrero, A. et al. Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app npj Comput Mater 12, 72 (2026). https://doi.org/10.1038/s41524-025-01936-4

We acknowledge support from:

• the NCCR MARVEL funded by the Swiss National Science Foundation;