[Phonopy-users] Using Phonopy with ASE

[Alex I. <al...@ge...>]

Hello Phonopy folks,

I'm wondering what is the recommended way to use Phonopy with ASE.
Generally, if I have a couple of python functions my_energy(positions,
cell_vectors) and my_forces(positions, cell_vectors) - these can be an ASE
calculator's atoms.get_potential_energy() and atoms.get_forces(), or any
other similar functions which return energy and forces - what is the best
way to run a Phonopy calculation on a system with that energy and forces?

A quick search brings up this github repository:
https://github.com/Mianlex/ASE-phonopy-Interface which looks like a great
example of doing that, but not like a general purpose implementation that
can be reused for other calculations without quite a bit of hacking.  So
I'm wondering if anyone else has done this, and if there is a more
recommended way to do it.

Thanks!
Alex