Stinx

Overview

Stinx is a sibling repository of the DFT code Sphinx. It provides the python parser to generate the input files for the Sphinx code.

How to use

Stinx's input parser is created from the yaml-file located at src/input_data.yml. The input file is generated by src/generator.py. You can use the parser via:

from sphinx_parser.input import sphinx

This instance sphinx is used to create all possible input classes for Sphinx by choosing the class via dot-notation and call create. For example in order to generate the class kPoints, you can run:

kPoints = sphinx.basis.kPoints.create()

You can find the input in the parent class, i.e.:

basis = sphinx.basis.create(kPoints=kPoints)

Finally, you can translate it into the Sphinx format via:

from sphinx_parser.toolkit import to_sphinx

sphinx_input = to_sphinx(basis)

You can then write it to a file via:

with open('sphinx.in', 'w') as f:
    f.write(sphinx_input)