phonon-to-json 0.0.4

Package for converting CASTEP .phonon files to .json files.

phonon-to-json

Converts CASTEP .phonon files into .json files readable by TSS Physics Phonon Visualiser.

Install

To install phonon-to-json run:

pip install phonon-to-json

Dependencies

phonon-to-json requires

• castep-outputs
• spglib
• numpy

Command line

phonon-to-json is designed to be run as a command line tool. To run:

phonon_to_json [filename] [name] [formula]

• [filename] is the name of the .phonon file (excluding the .phonon extension)
• [name] is the name of the compound, as displayed at the top of the website
• [formula] is the chemical formula of the compound

[name] and [formula] are optional, if ommited [filename] will be used

As a module

To use phonon-to-json as a module import json_dumper:

import phonon_to_json as pj

filename = "[filename]"
name = "[name]"
formula = "[formula]"

r_data = pj.read_file(filename)
w_data = pj.read_to_write(r_data, name, formula)
pj.write_file(filename, w_data)