aiidalab/aiidalab-qe

Use QEApp in a normal Jupyter-lab environment without container

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It would be great if one could use QEApp directly in a normal Jupyter-lab environment. Idealy, if a user has AiiDA and Jupyter installed, then they can use QEApp in two steps:
Step 1

pip install aidialab-qe
verdi daemon restart

Step 2

from aiida import load_profile
load_profile();
from aiidalab_qe.app import App, static
app = App(qe_auto_setup=True)
app

My test

Create a new environment:

conda create --name aiidalab-qe python==3.10.0

Set up the profile and a localhost computer.

It works!

Screenshot from 2024-04-03 09-37-37

To do

  • publish it to PyPI
  • check the compatibility with different Jupyterlab version
  • add localhost computer before setting up codes.