Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.
Requested by ISIS beamline scientist Matthew Krzystyniak:
the Phonon visualisation website is a very useful tool for analysis of phonon dispersion. As input it requires a .json file with specific formatting; the data content is more or less the same as a QpointPhononModes.
While it is possible to generate these from Castep or Phonopy outputs with Sumo (using the writer from Pymatgen) this is a rather heavy dependency and not otherwise used much in a typical ISIS workflow.
It would be nice if Euphonic provided a simple command-line tool that converted force constants to these .json files, to aid visualisation during a phonon study. This could be implemented with
a QpointPhononModes.write_phonon_website_json(fp) method in the Python API, and
a simple way of calling this method from euphonic-dispersion or a new script.
Requested by ISIS beamline scientist Matthew Krzystyniak:
the Phonon visualisation website is a very useful tool for analysis of phonon dispersion. As input it requires a .json file with specific formatting; the data content is more or less the same as a QpointPhononModes.
While it is possible to generate these from Castep or Phonopy outputs with Sumo (using the writer from Pymatgen) this is a rather heavy dependency and not otherwise used much in a typical ISIS workflow.
It would be nice if Euphonic provided a simple command-line tool that converted force constants to these .json files, to aid visualisation during a phonon study. This could be implemented with
QpointPhononModes.write_phonon_website_json(fp)method in the Python API, andeuphonic-dispersionor a new script.