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JaGeo / LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
https://jageo.github.io/LobsterPy/
BSD 3-Clause "New" or "Revised" License
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`lobsterpy plot-automatic-ia -orbplot` does not work #252

Closed JaGeo closed 6 months ago

JaGeo commented 6 months ago

Currently, using lobsterpy plot-automatic-ia -orbplot is not successful. Lobsterpy warns me instead with "Please set orbital_resolved to True when instantiating Analysis object, to get this data" and returns the non-orbital-resolved data.

naik-aakash commented 6 months ago

Hi @JaGeo, just checked it is intended to work together with -orbresol https://github.com/JaGeo/LobsterPy/blob/e49eef96ab6b87fdb74bff87ab88a7dc292cfc8c/lobsterpy/cli.py#L461

JaGeo commented 6 months ago

But that is not documented. If you use help after lobsterpy plot-automatic-ia this option does not show up. And, I think orbplot should be enough or just use orbresolv for everything. Or: add a clearer warning for the command line case.

naik-aakash commented 6 months ago

The help for orbplot also shows this. This I have added to not turn on by default so users have option to enable or disable.

It is also in the documentation is visible https://jageo.github.io/LobsterPy/reference/cli_subcommands/plotautoia.html

JaGeo commented 6 months ago

I did not find it and gave up.

naik-aakash commented 6 months ago

Will add a fix

JaGeo commented 6 months ago

Thanks. We could add a meme of a PI coming to the lab and letting all experiments explode here 😅