aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
Other
52 stars 77 forks source link

`CLI`: launch workchains by protocols #1032

Open bastonero opened 1 month ago

bastonero commented 1 month ago

The current command line is a bit old, and doesn't allow to customize the inputs easily.

I think having a nice command line to launch the workchains from would be ideal for less experienced Python users. This is especially true for more complex workflows, and one can exploit the protocols to have a nice interface, where people can simply provide the overrides as inputs in yaml format, which is very handy and convenient.

Furthermore, this issue should be solved by adding a small tutorial which shows how to use the CLI, and advertise it more, as nobody really looks into Reference -> CLI.