Can you provide some examples or scripts on how to use vasppy?

[obaica]

Thank you for your hard work to develop such good software. Can you provide some examples or scripts on how to use vasppy? Because I am not very familiar with the python language.

[bjmorgan]

Can you please let us know what use cases you are most interested, and we can see if we have examples we can add to the repository.

[obaica]

Can you please let us know what use cases you are most interested, and we can see if we have examples we can add to the repository.

Thank you very much.

For example, how to use vasppy to process VASP output files to get data of band, density of states, optics, molecular dynamics, and so on.

[bjmorgan]

vasppy does not currently have any capabilities for processing molecular dynamics. I suggest you look at the MDAnalysis or the DiffusionAnalyzer class in pymatgen as possible alternatives.

[obaica]

vasppy does not currently have any capabilities for processing molecular dynamics. I suggest you look at the MDAnalysis or the DiffusionAnalyzer class in pymatgen as possible alternatives.

Thank you very much. But I find that the vasppy includes the vasppy.xdatcar module and vasppy.rdf module.

[bjmorgan]

An example for reading a VASP XDATCAR and generating a RDF is now included in the documentation: https://vasppy.readthedocs.io/en/latest/examples/rdfs.html