Installation

abvio is currently only available on PyPI, but you can clone the repository and install it yourself

pip install abvio

CLI Usage

abvio is a CLI-first program. Therefore, the only entry-points you will need are the abvi and abvo commands. We can run a quick example of converting your own VASP input set to an abvio.yaml file to get a feel for the format. We can do this by navigating to the directory containing your VASP input files and running the following command

abvi . --convert -o myfile.yaml

Which will produce a file named myfile.yaml. You can then verify that this worked by running

abvi myfile.yaml --preview

And it will give you a formatted glimpse of what it has read in. If you are satisfied with the results, run

abvi myfile.yaml -o . 

which will write out the files INCAR, KPOINTS, and POSCAR. Be careful though, this program will overwrite exisiting files!

Writing an input file

My recommendation to writing your first input file would be to start with the simplest thing and go from there. This is why I recommend you working with either prototype structures or pulling from the materials project structure repository. Since this tutorial should get you up and running quickly, we will be working with prototypes as they do not require you setting up a Materials Project account/API key.

A rough outline is always recommended:

1. structure is DySb (rock salt structure!)
2. we want a fine sampling, so 60 kpoints per path

We can quickly translate that into a file

structure:
    mode: prototype
    prototype: rocksalt
    species: [Dy, Sb]
    lattice:
        a: 4.23
incar:
    ediff: 1e-06
    lorbit: 11
    encut: 600
kpoints:
    mode: autoline
    spacing: 60

And if we run preview, we will get the following output:

Summarizing Outputs

A new addition to abvio is the ability to create comprehensive summaries of VASP calculations. You can supply the path of the directory that contains your VASP output files.