Open JaGeo opened 2 weeks ago
@esoteric-ephemera I will try to add an additional output for all optimized to the EOS state output. Do you see any potential issues I might overlook for the EOS maker? Otherwise, I will simply make it an optional step.
Hi @JaGeo: I don't see any pitfalls to using use the EOS workflow in a QHA phonon workflow. Let me know if anything there isn't working as intended, I'm happy to contribute directly if that would help!
@esoteric-ephemera I have started with a draft. I will finish this in the next months - at least with basic functionality - as we require this implementation for a project.
Describe the feature
Build a quasi-harmonic workflow on top of the EOS Maker.
This would be incredible useful. I plan to draft an implementation with the forcefields as we need this for a current project