JaGeo/LobsterPy

Add options for DOSCAR.lobster plotting

Closed this issue · 4 comments

JaGeo commented

There should be a command-line option to easily plot projected DOS from Lobster.

davSchnieders commented

I have built something like this, let me try to integrate it into LobsterPy and push it to the repository, so everyone can use it.

JaGeo commented

This would be great! 😃

Is it built on the pymatgen implementations or did you choose a different approach?

davSchnieders commented

It is a very naive implementation from scratch. It simply reads the contents of a DOSCAR.lobster file and stores them in a dict for further usage. The class implements a plotting function that uses matplotlib to plot the DOS. It exposes a CLI that allows to flexibly choose which states to plot, e.g., "total_dos Na.1.3s" would plot the DOS of the 3s orbital of atom Na1 next to the total DOS (within the same DOS plot). Wildcards are allowed as well, for example "Na.*.3p*" would plot the sum of all 3p DOS of all Na atoms.

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JaGeo commented

Done!

@davSchnieders , if you have feedback, let us know!