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jonaslb / easySE

"Easy" CLI wrappers for sisl self-energies
GNU Lesser General Public License v3.0
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Great idea -- would this be fitting for a toolbox? #1

Open zerothi opened 3 years ago

zerothi commented 3 years ago

Great idea!!

I think this would be really useful in sisl_toolbox.

The idea is that tool-boxes are "temporary" placements of code that could probably go into the sisl machinery while still be exposed to users.

I have just updated the toolbox with a new CLI, stoolbox which can dynamically create new sub-parsers.

You'll find this in toolbox/cli/__init__.py.

I think this project would easily fit this description and be very useful for users. As it is sisl automatically installs the sisl_toolbox which then also exposes any packages from that module.

I think this could go in the toolbox/transiesta/easyse folder or perhaps a more descriptive name, par_rsse ? or something?

What do you think?

jonaslb commented 3 years ago

Hmm yea if the sisl toolbox is now being exposed to the cli, this could be a good idea :) It'll be easier for everyone. What about documentation? I think it would be nice to have both an overview of tools and a small section with description for each.

I'll look at a PR later. I think it would be a good idea to put spin polarization support and contour support in beforehand.

zerothi commented 3 years ago

The toolbox is exposed in the latest commit through:

stoolbox <tool-name> <tool-options>

You can find details here and just ensure that the you follow the instructions, let me know if they need to be more clear!

zerothi commented 3 years ago

Feel free to ask any questions ;)