Connection of force-field models to phonon workflow

[JaGeo]

@QuantumChemist and I plan to work on connection between the force field methods and a phonon workflow.

[matthewkuner]

@JaGeo @QuantumChemist I plan on adding M3GNet support to the Atomate2 forcefields methods soon, in case that affects your plans

[JaGeo]

@matthewkuner Thank you! I think we will try to generalize the phonon workflow in such a way that it should work with all future ML models/force fields. Hopefully, we can also support more quantum-chemical codes at some point.

[matthewkuner]

@JaGeo Cool cool. I do not currently plan on changing the ForceFieldTaskDocument anytime soon, which I assume will make your phonon stuff easier to maintain.

Hopefully, we can also support more quantum-chemical codes at some point.

What do you mean by this? Like supporting Quantum Espresso or other DFT codes?

[JaGeo]

What do you mean by this? Like supporting Quantum Espresso or other DFT codes?

Currently, the phonon workflow only works for VASP. I hope we can maybe connect it to Abinit (a pull request exists for static and relax runs, band structures etc) or CP2K at some point as well! 😀 It's probably not a large change. If someone wants to write a QE interface, it's probably also easy to connect

[QuantumChemist]

@matthewkuner yeah, not changing the ForceFieldTaskDocument (much) is really appreciated 🙏